1-[14-fluoro-9-[2-(imidazol-1-ylmethyl)benzoyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone

C28H34FN5O2 — CID 133068664

IUPAC1-[14-fluoro-9-[2-(imidazol-1-ylmethyl)benzoyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
SMILESCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2ccccc2Cn2ccnc2)Cc2ccc(F)cc21
InChIInChI=1S/C28H34FN5O2/c1-21(2)32-12-6-13-34(22(3)35)27-17-25(29)10-9-24(27)19-33(16-15-32)28(36)26-8-5-4-7-23(26)18-31-14-11-30-20-31/h4-5,7-11,14,17,20-21H,6,12-13,15-16,18-19H2,1-3H3
InChIKeySJPOGACOYYECAB-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.18
Rot. Bonds4

About 1-[14-fluoro-9-[2-(imidazol-1-ylmethyl)benzoyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone

1-[14-fluoro-9-[2-(imidazol-1-ylmethyl)benzoyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone (PubChem CID 133068664) has the molecular formula C28H34FN5O2 and a molecular weight of 491.61 g/mol. Its IUPAC name is 1-[14-fluoro-9-[2-(imidazol-1-ylmethyl)benzoyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[14-fluoro-9-[2-(imidazol-1-ylmethyl)benzoyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
PubChem CID133068664
Molecular FormulaC28H34FN5O2
Molecular Weight491.61 g/mol
Exact Mass491.27
IUPAC Name1-[14-fluoro-9-[2-(imidazol-1-ylmethyl)benzoyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
SMILESCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2ccccc2Cn2ccnc2)Cc2ccc(F)cc21
InChIInChI=1S/C28H34FN5O2/c1-21(2)32-12-6-13-34(22(3)35)27-17-25(29)10-9-24(27)19-33(16-15-32)28(36)26-8-5-4-7-23(26)18-31-14-11-30-20-31/h4-5,7-11,14,17,20-21H,6,12-13,15-16,18-19H2,1-3H3
InChIKeySJPOGACOYYECAB-UHFFFAOYSA-N
XLogP4.18
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[14-fluoro-9-[2-(imidazol-1-ylmethyl)benzoyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[14-fluoro-9-[2-(imidazol-1-ylmethyl)benzoyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?
The IUPAC name of 1-[14-fluoro-9-[2-(imidazol-1-ylmethyl)benzoyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone (CID 133068664) is 1-[14-fluoro-9-[2-(imidazol-1-ylmethyl)benzoyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone.
What is the SMILES notation for 1-[14-fluoro-9-[2-(imidazol-1-ylmethyl)benzoyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?
The canonical SMILES for 1-[14-fluoro-9-[2-(imidazol-1-ylmethyl)benzoyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone is CC(=O)N1CCCN(C(C)C)CCN(C(=O)c2ccccc2Cn2ccnc2)Cc2ccc(F)cc21.
What is the InChIKey of 1-[14-fluoro-9-[2-(imidazol-1-ylmethyl)benzoyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?
The InChIKey is SJPOGACOYYECAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O2/c1-21(2)32-12-6-13-34(22(3)35)27-17-25(29)10-9-24(27)19-33(16-15-32)28(36)26-8-5-4-7-23(26)18-31-14-11-30-20-31/h4-5,7-11,14,17,20-21H,6,12-13,15-16,18-19H2,1-3H3.
What are the key properties of 1-[14-fluoro-9-[2-(imidazol-1-ylmethyl)benzoyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?
1-[14-fluoro-9-[2-(imidazol-1-ylmethyl)benzoyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone has a molecular weight of 491.61 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[14-fluoro-9-[2-(imidazol-1-ylmethyl)benzoyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone is sourced from PubChem (CID 133068664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).