13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one

C32H31Cl3FN7O3 — CID 165158608

About 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one

13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one (PubChem CID 165158608) has the molecular formula C32H31Cl3FN7O3 and a molecular weight of 687.00 g/mol. Its IUPAC name is 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one.

Molecular Properties

• Compound Name: 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
• PubChem CID: 165158608
• Molecular Formula: C32H31Cl3FN7O3
• Molecular Weight: 687.00 g/mol
• Exact Mass: 685.15
• IUPAC Name: 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
• SMILES: C=CC(=O)N1CC2CCOc3c(Cl)c(-c4c(N)c(Cl)cc(Cl)c4F)nc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
• InChI: InChI=1S/C32H31Cl3FN7O3/c1-6-20(44)41-13-17-8-10-46-29-22-30(42(17)12-16(41)5)40-32(45)43(28-15(4)7-9-38-26(28)14(2)3)31(22)39-27(23(29)35)21-24(36)18(33)11-19(34)25(21)37/h6-7,9,11,14,16-17H,1,8,10,12-13,37H2,2-5H3
• InChIKey: RHEZEJLDZWZXFD-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 119.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.00
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

The IUPAC name of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one (CID 165158608) is 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one.

What is the SMILES notation for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

The canonical SMILES for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one is C=CC(=O)N1CC2CCOc3c(Cl)c(-c4c(N)c(Cl)cc(Cl)c4F)nc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.

What is the InChIKey of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

The InChIKey is RHEZEJLDZWZXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl3FN7O3/c1-6-20(44)41-13-17-8-10-46-29-22-30(42(17)12-16(41)5)40-32(45)43(28-15(4)7-9-38-26(28)14(2)3)31(22)39-27(23(29)35)21-24(36)18(33)11-19(34)25(21)37/h6-7,9,11,14,16-17H,1,8,10,12-13,37H2,2-5H3.

What are the key properties of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one has a molecular weight of 687.00 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,14,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one is sourced from PubChem (CID 165158608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).