(8S)-8-(3,5-difluorophenyl)-4-ethyl-12-hydroxy-11-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]-3,4,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,11-tetraen-10-one

C30H25F2N5O2 — CID 156554400

IUPAC(8S)-8-(3,5-difluorophenyl)-4-ethyl-12-hydroxy-11-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]-3,4,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,11-tetraen-10-one
SMILESCCn1cc2c(n1)-c1nc(O)c(Cc3ccc(-c4cccnc4C)cc3)c(=O)n1[C@H](c1cc(F)cc(F)c1)C2
InChIInChI=1S/C30H25F2N5O2/c1-3-36-16-21-14-26(20-12-22(31)15-23(32)13-20)37-28(27(21)35-36)34-29(38)25(30(37)39)11-18-6-8-19(9-7-18)24-5-4-10-33-17(24)2/h4-10,12-13,15-16,26,38H,3,11,14H2,1-2H3/t26-/m0/s1
InChIKeyCNSNLUSIPRFLQP-SANMLTNESA-N
MW525.56 g/mol
LogP5.22
Rot. Bonds5

About (8S)-8-(3,5-difluorophenyl)-4-ethyl-12-hydroxy-11-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]-3,4,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,11-tetraen-10-one

(8S)-8-(3,5-difluorophenyl)-4-ethyl-12-hydroxy-11-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]-3,4,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,11-tetraen-10-one (PubChem CID 156554400) has the molecular formula C30H25F2N5O2 and a molecular weight of 525.56 g/mol. Its IUPAC name is (8S)-8-(3,5-difluorophenyl)-4-ethyl-12-hydroxy-11-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]-3,4,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,11-tetraen-10-one.

Molecular Properties

Compound Name(8S)-8-(3,5-difluorophenyl)-4-ethyl-12-hydroxy-11-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]-3,4,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,11-tetraen-10-one
PubChem CID156554400
Molecular FormulaC30H25F2N5O2
Molecular Weight525.56 g/mol
Exact Mass525.20
IUPAC Name(8S)-8-(3,5-difluorophenyl)-4-ethyl-12-hydroxy-11-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]-3,4,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,11-tetraen-10-one
SMILESCCn1cc2c(n1)-c1nc(O)c(Cc3ccc(-c4cccnc4C)cc3)c(=O)n1[C@H](c1cc(F)cc(F)c1)C2
InChIInChI=1S/C30H25F2N5O2/c1-3-36-16-21-14-26(20-12-22(31)15-23(32)13-20)37-28(27(21)35-36)34-29(38)25(30(37)39)11-18-6-8-19(9-7-18)24-5-4-10-33-17(24)2/h4-10,12-13,15-16,26,38H,3,11,14H2,1-2H3/t26-/m0/s1
InChIKeyCNSNLUSIPRFLQP-SANMLTNESA-N
XLogP5.22
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8S)-8-(3,5-difluorophenyl)-4-ethyl-12-hydroxy-11-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]-3,4,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,11-tetraen-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(3,5-difluorophenyl)-4-ethyl-12-hydroxy-11-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]-3,4,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,11-tetraen-10-one?
The IUPAC name of (8S)-8-(3,5-difluorophenyl)-4-ethyl-12-hydroxy-11-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]-3,4,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,11-tetraen-10-one (CID 156554400) is (8S)-8-(3,5-difluorophenyl)-4-ethyl-12-hydroxy-11-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]-3,4,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,11-tetraen-10-one.
What is the SMILES notation for (8S)-8-(3,5-difluorophenyl)-4-ethyl-12-hydroxy-11-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]-3,4,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,11-tetraen-10-one?
The canonical SMILES for (8S)-8-(3,5-difluorophenyl)-4-ethyl-12-hydroxy-11-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]-3,4,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,11-tetraen-10-one is CCn1cc2c(n1)-c1nc(O)c(Cc3ccc(-c4cccnc4C)cc3)c(=O)n1[C@H](c1cc(F)cc(F)c1)C2.
What is the InChIKey of (8S)-8-(3,5-difluorophenyl)-4-ethyl-12-hydroxy-11-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]-3,4,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,11-tetraen-10-one?
The InChIKey is CNSNLUSIPRFLQP-SANMLTNESA-N. The full InChI is InChI=1S/C30H25F2N5O2/c1-3-36-16-21-14-26(20-12-22(31)15-23(32)13-20)37-28(27(21)35-36)34-29(38)25(30(37)39)11-18-6-8-19(9-7-18)24-5-4-10-33-17(24)2/h4-10,12-13,15-16,26,38H,3,11,14H2,1-2H3/t26-/m0/s1.
What are the key properties of (8S)-8-(3,5-difluorophenyl)-4-ethyl-12-hydroxy-11-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]-3,4,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,11-tetraen-10-one?
(8S)-8-(3,5-difluorophenyl)-4-ethyl-12-hydroxy-11-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]-3,4,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,11-tetraen-10-one has a molecular weight of 525.56 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(3,5-difluorophenyl)-4-ethyl-12-hydroxy-11-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]-3,4,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,11-tetraen-10-one is sourced from PubChem (CID 156554400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).