(5S)-7-chloro-5-phenylmethoxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one

C17H12ClF3N2O2 — CID 70225007

IUPAC(5S)-7-chloro-5-phenylmethoxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
SMILESO=C1N=C[C@](OCc2ccccc2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C17H12ClF3N2O2/c18-12-6-7-14-13(8-12)16(17(19,20)21,10-22-15(24)23-14)25-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,23,24)/t16-/m1/s1
InChIKeyCJGIPKYPSWASAU-MRXNPFEDSA-N
MW368.74 g/mol
LogP4.93
Rot. Bonds3

About (5S)-7-chloro-5-phenylmethoxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one

(5S)-7-chloro-5-phenylmethoxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one (PubChem CID 70225007) has the molecular formula C17H12ClF3N2O2 and a molecular weight of 368.74 g/mol. Its IUPAC name is (5S)-7-chloro-5-phenylmethoxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-chloro-5-phenylmethoxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
PubChem CID70225007
Molecular FormulaC17H12ClF3N2O2
Molecular Weight368.74 g/mol
Exact Mass368.05
IUPAC Name(5S)-7-chloro-5-phenylmethoxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
SMILESO=C1N=C[C@](OCc2ccccc2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C17H12ClF3N2O2/c18-12-6-7-14-13(8-12)16(17(19,20)21,10-22-15(24)23-14)25-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,23,24)/t16-/m1/s1
InChIKeyCJGIPKYPSWASAU-MRXNPFEDSA-N
XLogP4.93
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.74
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-chloro-5-phenylmethoxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The IUPAC name of (5S)-7-chloro-5-phenylmethoxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one (CID 70225007) is (5S)-7-chloro-5-phenylmethoxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-chloro-5-phenylmethoxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-chloro-5-phenylmethoxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one is O=C1N=C[C@](OCc2ccccc2)(C(F)(F)F)c2cc(Cl)ccc2N1.
What is the InChIKey of (5S)-7-chloro-5-phenylmethoxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The InChIKey is CJGIPKYPSWASAU-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H12ClF3N2O2/c18-12-6-7-14-13(8-12)16(17(19,20)21,10-22-15(24)23-14)25-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,23,24)/t16-/m1/s1.
What are the key properties of (5S)-7-chloro-5-phenylmethoxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
(5S)-7-chloro-5-phenylmethoxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one has a molecular weight of 368.74 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-chloro-5-phenylmethoxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 70225007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).