(9S)-9-(furan-2-yl)-13-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

C21H15N5O3 — CID 7641319

About (9S)-9-(furan-2-yl)-13-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

(9S)-9-(furan-2-yl)-13-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (PubChem CID 7641319) has the molecular formula C21H15N5O3 and a molecular weight of 385.38 g/mol. Its IUPAC name is (9S)-9-(furan-2-yl)-13-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.

Molecular Properties

• Compound Name: (9S)-9-(furan-2-yl)-13-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
• PubChem CID: 7641319
• Molecular Formula: C21H15N5O3
• Molecular Weight: 385.38 g/mol
• Exact Mass: 385.12
• IUPAC Name: (9S)-9-(furan-2-yl)-13-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
• SMILES: O=C1CCCC2=C1[C@@H](c1ccco1)c1c(ncn3nc(-c4cccnc4)nc13)O2
• InChI: InChI=1S/C21H15N5O3/c27-13-5-1-6-15-16(13)17(14-7-3-9-28-14)18-20-24-19(12-4-2-8-22-10-12)25-26(20)11-23-21(18)29-15/h2-4,7-11,17H,1,5-6H2/t17-/m1/s1
• InChIKey: GSQCHPVMFPHMQA-QGZVFWFLSA-N
• XLogP: 3.31
• TPSA: 95.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.38
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(furan-2-yl)-13-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?

The IUPAC name of (9S)-9-(furan-2-yl)-13-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (CID 7641319) is (9S)-9-(furan-2-yl)-13-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.

What is the SMILES notation for (9S)-9-(furan-2-yl)-13-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?

The canonical SMILES for (9S)-9-(furan-2-yl)-13-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is O=C1CCCC2=C1[C@@H](c1ccco1)c1c(ncn3nc(-c4cccnc4)nc13)O2.

What is the InChIKey of (9S)-9-(furan-2-yl)-13-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?

The InChIKey is GSQCHPVMFPHMQA-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H15N5O3/c27-13-5-1-6-15-16(13)17(14-7-3-9-28-14)18-20-24-19(12-4-2-8-22-10-12)25-26(20)11-23-21(18)29-15/h2-4,7-11,17H,1,5-6H2/t17-/m1/s1.

What are the key properties of (9S)-9-(furan-2-yl)-13-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?

(9S)-9-(furan-2-yl)-13-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one has a molecular weight of 385.38 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(furan-2-yl)-13-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is sourced from PubChem (CID 7641319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).