(6aS,7R,11aR)-7-(cyclopropylmethyl)-4-(2-fluorophenyl)-7,11a-dimethyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,10-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline

C144H130F4N16O4 — CID 165029742

About (6aS,7R,11aR)-7-(cyclopropylmethyl)-4-(2-fluorophenyl)-7,11a-dimethyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,10-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline

(6aS,7R,11aR)-7-(cyclopropylmethyl)-4-(2-fluorophenyl)-7,11a-dimethyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,10-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline (PubChem CID 165029742) has the molecular formula C144H130F4N16O4 and a molecular weight of 2224.72 g/mol. Its IUPAC name is (6aS,7R,11aR)-7-(cyclopropylmethyl)-4-(2-fluorophenyl)-7,11a-dimethyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,10-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline.

Molecular Properties

• Compound Name: (6aS,7R,11aR)-7-(cyclopropylmethyl)-4-(2-fluorophenyl)-7,11a-dimethyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,10-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline
• PubChem CID: 165029742
• Molecular Formula: C144H130F4N16O4
• Molecular Weight: 2224.72 g/mol
• Exact Mass: 2223.04
• IUPAC Name: (6aS,7R,11aR)-7-(cyclopropylmethyl)-4-(2-fluorophenyl)-7,11a-dimethyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,10-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline
• SMILES: C=CC[C@@]1(C)C(=O)/C(=C\N(C)c2ccccc2)C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12.C=CC[C@@]1(C)c2oncc2C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]21.C[C@@]12Cc3cnoc3[C@](C)(CC3CC3)[C@H]1CCc1c(-c3ccccc3F)nc(-c3ccnc4ccccc34)nc12.C[C@H]1C(=O)/C(=C\N(C)c2ccccc2)C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12
• InChI: InChI=1S/C40H37FN4O.C37H33FN4O.C34H31FN4O.C33H29FN4O/c1-5-22-39(2)34-20-19-31-35(30-16-9-11-17-32(30)41)43-38(29-21-23-42-33-18-12-10-15-28(29)33)44-36(31)40(34,3)24-26(37(39)46)25-45(4)27-13-7-6-8-14-27;1-23-30-18-17-29-33(28-14-7-9-15-31(28)38)40-36(27-19-20-39-32-16-10-8-13-26(27)32)41-35(29)37(30,2)21-24(34(23)43)22-42(3)25-11-5-4-6-12-25;1-33-18-21-19-37-40-31(21)34(2,17-20-11-12-20)28(33)14-13-25-29(24-8-3-5-9-26(24)35)38-32(39-30(25)33)23-15-16-36-27-10-6-4-7-22(23)27;1-4-16-32(2)27-14-13-24-28(23-10-5-7-11-25(23)34)37-31(22-15-17-35-26-12-8-6-9-21(22)26)38-29(24)33(27,3)18-20-19-36-39-30(20)32/h5-18,21,23,25,34H,1,19-20,22,24H2,2-4H3;4-16,19-20,22-23,30H,17-18,21H2,1-3H3;3-10,15-16,19-20,28H,11-14,17-18H2,1-2H3;4-12,15,17,19,27H,1,13-14,16,18H2,2-3H3/b26-25-;24-22-;;/t34-,39-,40-;23-,30-,37-;28-,33+,34+;27-,32-,33-/m1101/s1
• InChIKey: MLOAQYIUJYKWGA-ZXEOXTEOSA-N
• XLogP: 31.86
• TPSA: 247.36 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2224.72
LogP ≤ 5	31.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS,7R,11aR)-7-(cyclopropylmethyl)-4-(2-fluorophenyl)-7,11a-dimethyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,10-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline?

The IUPAC name of (6aS,7R,11aR)-7-(cyclopropylmethyl)-4-(2-fluorophenyl)-7,11a-dimethyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,10-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline (CID 165029742) is (6aS,7R,11aR)-7-(cyclopropylmethyl)-4-(2-fluorophenyl)-7,11a-dimethyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,10-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline.

What is the SMILES notation for (6aS,7R,11aR)-7-(cyclopropylmethyl)-4-(2-fluorophenyl)-7,11a-dimethyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,10-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline?

The canonical SMILES for (6aS,7R,11aR)-7-(cyclopropylmethyl)-4-(2-fluorophenyl)-7,11a-dimethyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,10-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline is C=CC[C@@]1(C)C(=O)/C(=C\N(C)c2ccccc2)C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12.C=CC[C@@]1(C)c2oncc2C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]21.C[C@@]12Cc3cnoc3[C@](C)(CC3CC3)[C@H]1CCc1c(-c3ccccc3F)nc(-c3ccnc4ccccc34)nc12.C[C@H]1C(=O)/C(=C\N(C)c2ccccc2)C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12.

What is the InChIKey of (6aS,7R,11aR)-7-(cyclopropylmethyl)-4-(2-fluorophenyl)-7,11a-dimethyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,10-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline?

The InChIKey is MLOAQYIUJYKWGA-ZXEOXTEOSA-N. The full InChI is InChI=1S/C40H37FN4O.C37H33FN4O.C34H31FN4O.C33H29FN4O/c1-5-22-39(2)34-20-19-31-35(30-16-9-11-17-32(30)41)43-38(29-21-23-42-33-18-12-10-15-28(29)33)44-36(31)40(34,3)24-26(37(39)46)25-45(4)27-13-7-6-8-14-27;1-23-30-18-17-29-33(28-14-7-9-15-31(28)38)40-36(27-19-20-39-32-16-10-8-13-26(27)32)41-35(29)37(30,2)21-24(34(23)43)22-42(3)25-11-5-4-6-12-25;1-33-18-21-19-37-40-31(21)34(2,17-20-11-12-20)28(33)14-13-25-29(24-8-3-5-9-26(24)35)38-32(39-30(25)33)23-15-16-36-27-10-6-4-7-22(23)27;1-4-16-32(2)27-14-13-24-28(23-10-5-7-11-25(23)34)37-31(22-15-17-35-26-12-8-6-9-21(22)26)38-29(24)33(27,3)18-20-19-36-39-30(20)32/h5-18,21,23,25,34H,1,19-20,22,24H2,2-4H3;4-16,19-20,22-23,30H,17-18,21H2,1-3H3;3-10,15-16,19-20,28H,11-14,17-18H2,1-2H3;4-12,15,17,19,27H,1,13-14,16,18H2,2-3H3/b26-25-;24-22-;;/t34-,39-,40-;23-,30-,37-;28-,33+,34+;27-,32-,33-/m1101/s1.

What are the key properties of (6aS,7R,11aR)-7-(cyclopropylmethyl)-4-(2-fluorophenyl)-7,11a-dimethyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,10-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline?

(6aS,7R,11aR)-7-(cyclopropylmethyl)-4-(2-fluorophenyl)-7,11a-dimethyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,10-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline has a molecular weight of 2224.72 g/mol, XLogP of 31.86, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,7R,11aR)-7-(cyclopropylmethyl)-4-(2-fluorophenyl)-7,11a-dimethyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,10-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline is sourced from PubChem (CID 165029742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).