13-amino-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one

C31H29FN10O3 — CID 121366925

IUPAC13-amino-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
SMILESCOc1ccc(-c2ccc(-c3cnn4c5c(c(C6CC7CCC(C6)N7C(=O)c6ncn[nH]6)nc34)C(=O)CCN5N)cn2)cc1F
InChIInChI=1S/C31H29FN10O3/c1-45-25-7-3-16(12-22(25)32)23-6-2-17(13-34-23)21-14-37-42-29(21)38-27(26-24(43)8-9-40(33)30(26)42)18-10-19-4-5-20(11-18)41(19)31(44)28-35-15-36-39-28/h2-3,6-7,12-15,18-20H,4-5,8-11,33H2,1H3,(H,35,36,39)
InChIKeyHXPURRXQSQUKPQ-UHFFFAOYSA-N
MW608.64 g/mol
LogP3.54
Rot. Bonds5

About 13-amino-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one

13-amino-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one (PubChem CID 121366925) has the molecular formula C31H29FN10O3 and a molecular weight of 608.64 g/mol. Its IUPAC name is 13-amino-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one.

Molecular Properties

Compound Name13-amino-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
PubChem CID121366925
Molecular FormulaC31H29FN10O3
Molecular Weight608.64 g/mol
Exact Mass608.24
IUPAC Name13-amino-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
SMILESCOc1ccc(-c2ccc(-c3cnn4c5c(c(C6CC7CCC(C6)N7C(=O)c6ncn[nH]6)nc34)C(=O)CCN5N)cn2)cc1F
InChIInChI=1S/C31H29FN10O3/c1-45-25-7-3-16(12-22(25)32)23-6-2-17(13-34-23)21-14-37-42-29(21)38-27(26-24(43)8-9-40(33)30(26)42)18-10-19-4-5-20(11-18)41(19)31(44)28-35-15-36-39-28/h2-3,6-7,12-15,18-20H,4-5,8-11,33H2,1H3,(H,35,36,39)
InChIKeyHXPURRXQSQUKPQ-UHFFFAOYSA-N
XLogP3.54
TPSA160.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze 13-amino-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-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 13-amino-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
The IUPAC name of 13-amino-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one (CID 121366925) is 13-amino-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one.
What is the SMILES notation for 13-amino-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
The canonical SMILES for 13-amino-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one is COc1ccc(-c2ccc(-c3cnn4c5c(c(C6CC7CCC(C6)N7C(=O)c6ncn[nH]6)nc34)C(=O)CCN5N)cn2)cc1F.
What is the InChIKey of 13-amino-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
The InChIKey is HXPURRXQSQUKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN10O3/c1-45-25-7-3-16(12-22(25)32)23-6-2-17(13-34-23)21-14-37-42-29(21)38-27(26-24(43)8-9-40(33)30(26)42)18-10-19-4-5-20(11-18)41(19)31(44)28-35-15-36-39-28/h2-3,6-7,12-15,18-20H,4-5,8-11,33H2,1H3,(H,35,36,39).
What are the key properties of 13-amino-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
13-amino-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one has a molecular weight of 608.64 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one is sourced from PubChem (CID 121366925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).