(9R,11R)-9-(4-chlorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C24H18ClN5O — CID 136800981

About (9R,11R)-9-(4-chlorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9R,11R)-9-(4-chlorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 136800981) has the molecular formula C24H18ClN5O and a molecular weight of 427.90 g/mol. Its IUPAC name is (9R,11R)-9-(4-chlorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

• Compound Name: (9R,11R)-9-(4-chlorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• PubChem CID: 136800981
• Molecular Formula: C24H18ClN5O
• Molecular Weight: 427.90 g/mol
• Exact Mass: 427.12
• IUPAC Name: (9R,11R)-9-(4-chlorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: Cc1ccc2c(c1)C1=C([C@@H](c3ccc(Cl)cc3)O2)[C@@H](c2cccnc2)n2ncnc2N1
• InChI: InChI=1S/C24H18ClN5O/c1-14-4-9-19-18(11-14)21-20(23(31-19)15-5-7-17(25)8-6-15)22(16-3-2-10-26-12-16)30-24(29-21)27-13-28-30/h2-13,22-23H,1H3,(H,27,28,29)/t22-,23-/m1/s1
• InChIKey: KQGFMGGWTVMSPE-DHIUTWEWSA-N
• XLogP: 5.19
• TPSA: 64.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.90
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9R,11R)-9-(4-chlorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The IUPAC name of (9R,11R)-9-(4-chlorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136800981) is (9R,11R)-9-(4-chlorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

What is the SMILES notation for (9R,11R)-9-(4-chlorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The canonical SMILES for (9R,11R)-9-(4-chlorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is Cc1ccc2c(c1)C1=C([C@@H](c3ccc(Cl)cc3)O2)[C@@H](c2cccnc2)n2ncnc2N1.

What is the InChIKey of (9R,11R)-9-(4-chlorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The InChIKey is KQGFMGGWTVMSPE-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H18ClN5O/c1-14-4-9-19-18(11-14)21-20(23(31-19)15-5-7-17(25)8-6-15)22(16-3-2-10-26-12-16)30-24(29-21)27-13-28-30/h2-13,22-23H,1H3,(H,27,28,29)/t22-,23-/m1/s1.

What are the key properties of (9R,11R)-9-(4-chlorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

(9R,11R)-9-(4-chlorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 427.90 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11R)-9-(4-chlorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 136800981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).