16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C33H33F2N5O4 — CID 166056568

About 16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 166056568) has the molecular formula C33H33F2N5O4 and a molecular weight of 601.65 g/mol. Its IUPAC name is 16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: 16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 166056568
• Molecular Formula: C33H33F2N5O4
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.25
• IUPAC Name: 16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: C=CC(=O)N1CC2COc3c(c4cc(F)c(-c5c(F)cccc5OC)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C33H33F2N5O4/c1-7-25(41)38-15-20-16-44-31-30(39(20)14-19(38)5)21-13-23(35)28(26-22(34)9-8-10-24(26)43-6)37-32(21)40(33(31)42)29-18(4)11-12-36-27(29)17(2)3/h7-13,17,19-20H,1,14-16H2,2-6H3
• InChIKey: NHZBQXOPEADHCE-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The IUPAC name of 16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 166056568) is 16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

What is the SMILES notation for 16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The canonical SMILES for 16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2COc3c(c4cc(F)c(-c5c(F)cccc5OC)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The InChIKey is NHZBQXOPEADHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O4/c1-7-25(41)38-15-20-16-44-31-30(39(20)14-19(38)5)21-13-23(35)28(26-22(34)9-8-10-24(26)43-6)37-32(21)40(33(31)42)29-18(4)11-12-36-27(29)17(2)3/h7-13,17,19-20H,1,14-16H2,2-6H3.

What are the key properties of 16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 601.65 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 166056568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).