(9S)-13-[(4-chlorophenoxy)methyl]-9-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

C25H17ClN4O3 — CID 40964740

About (9S)-13-[(4-chlorophenoxy)methyl]-9-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)-13-[(4-chlorophenoxy)methyl]-9-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 40964740) has the molecular formula C25H17ClN4O3 and a molecular weight of 456.89 g/mol. Its IUPAC name is (9S)-13-[(4-chlorophenoxy)methyl]-9-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)-13-[(4-chlorophenoxy)methyl]-9-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: 40964740
• Molecular Formula: C25H17ClN4O3
• Molecular Weight: 456.89 g/mol
• Exact Mass: 456.10
• IUPAC Name: (9S)-13-[(4-chlorophenoxy)methyl]-9-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: Oc1ccc2c(c1)Oc1ncn3nc(COc4ccc(Cl)cc4)nc3c1[C@H]2c1ccccc1
• InChI: InChI=1S/C25H17ClN4O3/c26-16-6-9-18(10-7-16)32-13-21-28-24-23-22(15-4-2-1-3-5-15)19-11-8-17(31)12-20(19)33-25(23)27-14-30(24)29-21/h1-12,14,22,31H,13H2/t22-/m0/s1
• InChIKey: FESLFWPJZSRCLC-QFIPXVFZSA-N
• XLogP: 5.35
• TPSA: 81.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.89
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9S)-13-[(4-chlorophenoxy)methyl]-9-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)-13-[(4-chlorophenoxy)methyl]-9-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 40964740) is (9S)-13-[(4-chlorophenoxy)methyl]-9-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)-13-[(4-chlorophenoxy)methyl]-9-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)-13-[(4-chlorophenoxy)methyl]-9-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 Oc1ccc2c(c1)Oc1ncn3nc(COc4ccc(Cl)cc4)nc3c1[C@H]2c1ccccc1.

What is the InChIKey of (9S)-13-[(4-chlorophenoxy)methyl]-9-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 FESLFWPJZSRCLC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H17ClN4O3/c26-16-6-9-18(10-7-16)32-13-21-28-24-23-22(15-4-2-1-3-5-15)19-11-8-17(31)12-20(19)33-25(23)27-14-30(24)29-21/h1-12,14,22,31H,13H2/t22-/m0/s1.

What are the key properties of (9S)-13-[(4-chlorophenoxy)methyl]-9-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)-13-[(4-chlorophenoxy)methyl]-9-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 456.89 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-13-[(4-chlorophenoxy)methyl]-9-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 40964740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).