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

C16H16ClF3N2O2 — CID 70224574

IUPAC(5R)-7-chloro-3-cyclopropyl-5-prop-2-enoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESC=CCO[C@@]1(C(F)(F)F)CN(C2CC2)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C16H16ClF3N2O2/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
InChIKeyFURXZBWSDZCNNK-HNNXBMFYSA-N
MW360.76 g/mol
LogP4.31
Rot. Bonds4

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

(5R)-7-chloro-3-cyclopropyl-5-prop-2-enoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (PubChem CID 70224574) has the molecular formula C16H16ClF3N2O2 and a molecular weight of 360.76 g/mol. Its IUPAC name is (5R)-7-chloro-3-cyclopropyl-5-prop-2-enoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-7-chloro-3-cyclopropyl-5-prop-2-enoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
PubChem CID70224574
Molecular FormulaC16H16ClF3N2O2
Molecular Weight360.76 g/mol
Exact Mass360.09
IUPAC Name(5R)-7-chloro-3-cyclopropyl-5-prop-2-enoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESC=CCO[C@@]1(C(F)(F)F)CN(C2CC2)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C16H16ClF3N2O2/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
InChIKeyFURXZBWSDZCNNK-HNNXBMFYSA-N
XLogP4.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 54.31
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-enoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The IUPAC name of (5R)-7-chloro-3-cyclopropyl-5-prop-2-enoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (CID 70224574) is (5R)-7-chloro-3-cyclopropyl-5-prop-2-enoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.
What is the SMILES notation for (5R)-7-chloro-3-cyclopropyl-5-prop-2-enoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The canonical SMILES for (5R)-7-chloro-3-cyclopropyl-5-prop-2-enoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is C=CCO[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-enoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The InChIKey is FURXZBWSDZCNNK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16ClF3N2O2/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-enoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
(5R)-7-chloro-3-cyclopropyl-5-prop-2-enoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one has a molecular weight of 360.76 g/mol, XLogP of 4.31, 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-enoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 70224574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).