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

C17H20ClF3N2O2 — CID 54242287

IUPAC(5R)-7-chloro-5-(cyclobutylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESCCN1C[C@@](OCC2CCC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C17H20ClF3N2O2/c1-2-23-10-16(17(19,20)21,25-9-11-4-3-5-11)13-8-12(18)6-7-14(13)22-15(23)24/h6-8,11H,2-5,9-10H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyQQVSSBGXXRCIKC-INIZCTEOSA-N
MW376.81 g/mol
LogP4.78
Rot. Bonds4

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

(5R)-7-chloro-5-(cyclobutylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (PubChem CID 54242287) has the molecular formula C17H20ClF3N2O2 and a molecular weight of 376.81 g/mol. Its IUPAC name is (5R)-7-chloro-5-(cyclobutylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-7-chloro-5-(cyclobutylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
PubChem CID54242287
Molecular FormulaC17H20ClF3N2O2
Molecular Weight376.81 g/mol
Exact Mass376.12
IUPAC Name(5R)-7-chloro-5-(cyclobutylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESCCN1C[C@@](OCC2CCC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C17H20ClF3N2O2/c1-2-23-10-16(17(19,20)21,25-9-11-4-3-5-11)13-8-12(18)6-7-14(13)22-15(23)24/h6-8,11H,2-5,9-10H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyQQVSSBGXXRCIKC-INIZCTEOSA-N
XLogP4.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-chloro-5-(cyclobutylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The IUPAC name of (5R)-7-chloro-5-(cyclobutylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (CID 54242287) is (5R)-7-chloro-5-(cyclobutylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.
What is the SMILES notation for (5R)-7-chloro-5-(cyclobutylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The canonical SMILES for (5R)-7-chloro-5-(cyclobutylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is CCN1C[C@@](OCC2CCC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O.
What is the InChIKey of (5R)-7-chloro-5-(cyclobutylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The InChIKey is QQVSSBGXXRCIKC-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20ClF3N2O2/c1-2-23-10-16(17(19,20)21,25-9-11-4-3-5-11)13-8-12(18)6-7-14(13)22-15(23)24/h6-8,11H,2-5,9-10H2,1H3,(H,22,24)/t16-/m0/s1.
What are the key properties of (5R)-7-chloro-5-(cyclobutylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
(5R)-7-chloro-5-(cyclobutylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one has a molecular weight of 376.81 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-chloro-5-(cyclobutylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 54242287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).