[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(oxan-4-yl)methanone

C27H35FN4O3 — CID 110065790

IUPAC[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(oxan-4-yl)methanone
SMILESCC(C)N1CCCN(C(=O)c2ccncc2)c2ccc(F)cc2CN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C27H35FN4O3/c1-20(2)30-12-3-13-32(27(34)21-6-10-29-11-7-21)25-5-4-24(28)18-23(25)19-31(15-14-30)26(33)22-8-16-35-17-9-22/h4-7,10-11,18,20,22H,3,8-9,12-17,19H2,1-2H3
InChIKeyOXCXKERCICCVSU-UHFFFAOYSA-N
MW482.60 g/mol
LogP3.74
Rot. Bonds3

About [13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(oxan-4-yl)methanone

[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(oxan-4-yl)methanone (PubChem CID 110065790) has the molecular formula C27H35FN4O3 and a molecular weight of 482.60 g/mol. Its IUPAC name is [13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(oxan-4-yl)methanone
PubChem CID110065790
Molecular FormulaC27H35FN4O3
Molecular Weight482.60 g/mol
Exact Mass482.27
IUPAC Name[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(oxan-4-yl)methanone
SMILESCC(C)N1CCCN(C(=O)c2ccncc2)c2ccc(F)cc2CN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C27H35FN4O3/c1-20(2)30-12-3-13-32(27(34)21-6-10-29-11-7-21)25-5-4-24(28)18-23(25)19-31(15-14-30)26(33)22-8-16-35-17-9-22/h4-7,10-11,18,20,22H,3,8-9,12-17,19H2,1-2H3
InChIKeyOXCXKERCICCVSU-UHFFFAOYSA-N
XLogP3.74
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(oxan-4-yl)methanone 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-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(oxan-4-yl)methanone?
The IUPAC name of [13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(oxan-4-yl)methanone (CID 110065790) is [13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(oxan-4-yl)methanone is CC(C)N1CCCN(C(=O)c2ccncc2)c2ccc(F)cc2CN(C(=O)C2CCOCC2)CC1.
What is the InChIKey of [13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(oxan-4-yl)methanone?
The InChIKey is OXCXKERCICCVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O3/c1-20(2)30-12-3-13-32(27(34)21-6-10-29-11-7-21)25-5-4-24(28)18-23(25)19-31(15-14-30)26(33)22-8-16-35-17-9-22/h4-7,10-11,18,20,22H,3,8-9,12-17,19H2,1-2H3.
What are the key properties of [13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(oxan-4-yl)methanone?
[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(oxan-4-yl)methanone has a molecular weight of 482.60 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 110065790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).