(9S)-9-(4-methoxyphenyl)-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

C25H18N4O3 — CID 40954823

About (9S)-9-(4-methoxyphenyl)-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

(9S)-9-(4-methoxyphenyl)-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (PubChem CID 40954823) has the molecular formula C25H18N4O3 and a molecular weight of 422.44 g/mol. Its IUPAC name is (9S)-9-(4-methoxyphenyl)-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.

Molecular Properties

• Compound Name: (9S)-9-(4-methoxyphenyl)-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
• PubChem CID: 40954823
• Molecular Formula: C25H18N4O3
• Molecular Weight: 422.44 g/mol
• Exact Mass: 422.14
• IUPAC Name: (9S)-9-(4-methoxyphenyl)-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
• SMILES: COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccccc5)nc4c32)cc1
• InChI: InChI=1S/C25H18N4O3/c1-31-18-10-7-15(8-11-18)21-19-12-9-17(30)13-20(19)32-25-22(21)24-27-23(28-29(24)14-26-25)16-5-3-2-4-6-16/h2-14,21,30H,1H3/t21-/m0/s1
• InChIKey: CSJLHLUOVRDOBC-NRFANRHFSA-N
• XLogP: 4.79
• TPSA: 81.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.44
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(4-methoxyphenyl)-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?

The IUPAC name of (9S)-9-(4-methoxyphenyl)-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (CID 40954823) is (9S)-9-(4-methoxyphenyl)-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.

What is the SMILES notation for (9S)-9-(4-methoxyphenyl)-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?

The canonical SMILES for (9S)-9-(4-methoxyphenyl)-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccccc5)nc4c32)cc1.

What is the InChIKey of (9S)-9-(4-methoxyphenyl)-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?

The InChIKey is CSJLHLUOVRDOBC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H18N4O3/c1-31-18-10-7-15(8-11-18)21-19-12-9-17(30)13-20(19)32-25-22(21)24-27-23(28-29(24)14-26-25)16-5-3-2-4-6-16/h2-14,21,30H,1H3/t21-/m0/s1.

What are the key properties of (9S)-9-(4-methoxyphenyl)-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?

(9S)-9-(4-methoxyphenyl)-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol has a molecular weight of 422.44 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(4-methoxyphenyl)-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is sourced from PubChem (CID 40954823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).