(3S)-7-chloro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one

C26H21ClF6N6O2 — CID 59472606

IUPAC(3S)-7-chloro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCc1cn(-c2ccc(-c3cn([C@H]4CCc5cc(Cl)ccc5N(CC(F)(F)F)C4=O)nn3)cc2OCC(F)(F)F)cn1
InChIInChI=1S/C26H21ClF6N6O2/c1-15-10-37(14-34-15)21-5-2-16(9-23(21)41-13-26(31,32)33)19-11-39(36-35-19)22-6-3-17-8-18(27)4-7-20(17)38(24(22)40)12-25(28,29)30/h2,4-5,7-11,14,22H,3,6,12-13H2,1H3/t22-/m0/s1
InChIKeyJBVJRJXQPGFBOJ-QFIPXVFZSA-N
MW598.94 g/mol
LogP6.12
Rot. Bonds6

About (3S)-7-chloro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one

(3S)-7-chloro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 59472606) has the molecular formula C26H21ClF6N6O2 and a molecular weight of 598.94 g/mol. Its IUPAC name is (3S)-7-chloro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-7-chloro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID59472606
Molecular FormulaC26H21ClF6N6O2
Molecular Weight598.94 g/mol
Exact Mass598.13
IUPAC Name(3S)-7-chloro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCc1cn(-c2ccc(-c3cn([C@H]4CCc5cc(Cl)ccc5N(CC(F)(F)F)C4=O)nn3)cc2OCC(F)(F)F)cn1
InChIInChI=1S/C26H21ClF6N6O2/c1-15-10-37(14-34-15)21-5-2-16(9-23(21)41-13-26(31,32)33)19-11-39(36-35-19)22-6-3-17-8-18(27)4-7-20(17)38(24(22)40)12-25(28,29)30/h2,4-5,7-11,14,22H,3,6,12-13H2,1H3/t22-/m0/s1
InChIKeyJBVJRJXQPGFBOJ-QFIPXVFZSA-N
XLogP6.12
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.94
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S)-7-chloro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3S)-7-chloro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 59472606) is (3S)-7-chloro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3S)-7-chloro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3S)-7-chloro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is Cc1cn(-c2ccc(-c3cn([C@H]4CCc5cc(Cl)ccc5N(CC(F)(F)F)C4=O)nn3)cc2OCC(F)(F)F)cn1.
What is the InChIKey of (3S)-7-chloro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is JBVJRJXQPGFBOJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H21ClF6N6O2/c1-15-10-37(14-34-15)21-5-2-16(9-23(21)41-13-26(31,32)33)19-11-39(36-35-19)22-6-3-17-8-18(27)4-7-20(17)38(24(22)40)12-25(28,29)30/h2,4-5,7-11,14,22H,3,6,12-13H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-7-chloro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3S)-7-chloro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 598.94 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 59472606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).