7-chloro-5-(cyclopropylmethylsulfanyl)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one

C16H18ClF3N2OS — CID 22013712

IUPAC7-chloro-5-(cyclopropylmethylsulfanyl)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESCCN1CC(SCC2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C16H18ClF3N2OS/c1-2-22-9-15(16(18,19)20,24-8-10-3-4-10)12-7-11(17)5-6-13(12)21-14(22)23/h5-7,10H,2-4,8-9H2,1H3,(H,21,23)
InChIKeyNWOWGDWLXRZLQJ-UHFFFAOYSA-N
MW378.85 g/mol
LogP5.11
Rot. Bonds4

About 7-chloro-5-(cyclopropylmethylsulfanyl)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one

7-chloro-5-(cyclopropylmethylsulfanyl)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (PubChem CID 22013712) has the molecular formula C16H18ClF3N2OS and a molecular weight of 378.85 g/mol. Its IUPAC name is 7-chloro-5-(cyclopropylmethylsulfanyl)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(cyclopropylmethylsulfanyl)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
PubChem CID22013712
Molecular FormulaC16H18ClF3N2OS
Molecular Weight378.85 g/mol
Exact Mass378.08
IUPAC Name7-chloro-5-(cyclopropylmethylsulfanyl)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESCCN1CC(SCC2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C16H18ClF3N2OS/c1-2-22-9-15(16(18,19)20,24-8-10-3-4-10)12-7-11(17)5-6-13(12)21-14(22)23/h5-7,10H,2-4,8-9H2,1H3,(H,21,23)
InChIKeyNWOWGDWLXRZLQJ-UHFFFAOYSA-N
XLogP5.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.85
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(cyclopropylmethylsulfanyl)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(cyclopropylmethylsulfanyl)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (CID 22013712) is 7-chloro-5-(cyclopropylmethylsulfanyl)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(cyclopropylmethylsulfanyl)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(cyclopropylmethylsulfanyl)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is CCN1CC(SCC2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O.
What is the InChIKey of 7-chloro-5-(cyclopropylmethylsulfanyl)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The InChIKey is NWOWGDWLXRZLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N2OS/c1-2-22-9-15(16(18,19)20,24-8-10-3-4-10)12-7-11(17)5-6-13(12)21-14(22)23/h5-7,10H,2-4,8-9H2,1H3,(H,21,23).
What are the key properties of 7-chloro-5-(cyclopropylmethylsulfanyl)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
7-chloro-5-(cyclopropylmethylsulfanyl)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one has a molecular weight of 378.85 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(cyclopropylmethylsulfanyl)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 22013712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).