(5R)-7-chloro-3-cyclopropyl-5-prop-2-enylsulfanyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one

C16H16ClF3N2OS — CID 70224871

IUPAC(5R)-7-chloro-3-cyclopropyl-5-prop-2-enylsulfanyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESC=CCS[C@@]1(C(F)(F)F)CN(C2CC2)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C16H16ClF3N2OS/c1-2-7-24-15(16(18,19)20)9-22(11-4-5-11)14(23)21-13-6-3-10(17)8-12(13)15/h2-3,6,8,11H,1,4-5,7,9H2,(H,21,23)/t15-/m0/s1
InChIKeyXYQLTCJOFOYVGW-HNNXBMFYSA-N
MW376.83 g/mol
LogP5.03
Rot. Bonds4

About (5R)-7-chloro-3-cyclopropyl-5-prop-2-enylsulfanyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one

(5R)-7-chloro-3-cyclopropyl-5-prop-2-enylsulfanyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (PubChem CID 70224871) has the molecular formula C16H16ClF3N2OS and a molecular weight of 376.83 g/mol. Its IUPAC name is (5R)-7-chloro-3-cyclopropyl-5-prop-2-enylsulfanyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-7-chloro-3-cyclopropyl-5-prop-2-enylsulfanyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
PubChem CID70224871
Molecular FormulaC16H16ClF3N2OS
Molecular Weight376.83 g/mol
Exact Mass376.06
IUPAC Name(5R)-7-chloro-3-cyclopropyl-5-prop-2-enylsulfanyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESC=CCS[C@@]1(C(F)(F)F)CN(C2CC2)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C16H16ClF3N2OS/c1-2-7-24-15(16(18,19)20)9-22(11-4-5-11)14(23)21-13-6-3-10(17)8-12(13)15/h2-3,6,8,11H,1,4-5,7,9H2,(H,21,23)/t15-/m0/s1
InChIKeyXYQLTCJOFOYVGW-HNNXBMFYSA-N
XLogP5.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.83
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-chloro-3-cyclopropyl-5-prop-2-enylsulfanyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The IUPAC name of (5R)-7-chloro-3-cyclopropyl-5-prop-2-enylsulfanyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (CID 70224871) is (5R)-7-chloro-3-cyclopropyl-5-prop-2-enylsulfanyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.
What is the SMILES notation for (5R)-7-chloro-3-cyclopropyl-5-prop-2-enylsulfanyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The canonical SMILES for (5R)-7-chloro-3-cyclopropyl-5-prop-2-enylsulfanyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is C=CCS[C@@]1(C(F)(F)F)CN(C2CC2)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (5R)-7-chloro-3-cyclopropyl-5-prop-2-enylsulfanyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The InChIKey is XYQLTCJOFOYVGW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16ClF3N2OS/c1-2-7-24-15(16(18,19)20)9-22(11-4-5-11)14(23)21-13-6-3-10(17)8-12(13)15/h2-3,6,8,11H,1,4-5,7,9H2,(H,21,23)/t15-/m0/s1.
What are the key properties of (5R)-7-chloro-3-cyclopropyl-5-prop-2-enylsulfanyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
(5R)-7-chloro-3-cyclopropyl-5-prop-2-enylsulfanyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one has a molecular weight of 376.83 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-chloro-3-cyclopropyl-5-prop-2-enylsulfanyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 70224871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).