7-chloro-5-(cyclopropylmethoxy)-2-methylidene-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepine;7-chloro-5-(cyclopropylmethoxy)-2-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepine

C30H32Cl2F6N4O2 — CID 159005272

IUPAC7-chloro-5-(cyclopropylmethoxy)-2-methylidene-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepine;7-chloro-5-(cyclopropylmethoxy)-2-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepine
SMILESC=C1NCC(OCC2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1.CC1=NCC(OCC2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/2C15H16ClF3N2O/c2*1-9-20-8-14(15(17,18)19,22-7-10-2-3-10)12-6-11(16)4-5-13(12)21-9/h4-6,10H,2-3,7-8H2,1H3,(H,20,21);4-6,10,20-21H,1-3,7-8H2
InChIKeyJRVMYMGPRDQUQF-UHFFFAOYSA-N
MW665.51 g/mol
LogP8.38
Rot. Bonds6

About 7-chloro-5-(cyclopropylmethoxy)-2-methylidene-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepine;7-chloro-5-(cyclopropylmethoxy)-2-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepine

7-chloro-5-(cyclopropylmethoxy)-2-methylidene-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepine;7-chloro-5-(cyclopropylmethoxy)-2-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepine (PubChem CID 159005272) has the molecular formula C30H32Cl2F6N4O2 and a molecular weight of 665.51 g/mol. Its IUPAC name is 7-chloro-5-(cyclopropylmethoxy)-2-methylidene-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepine;7-chloro-5-(cyclopropylmethoxy)-2-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepine.

Molecular Properties

Compound Name7-chloro-5-(cyclopropylmethoxy)-2-methylidene-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepine;7-chloro-5-(cyclopropylmethoxy)-2-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepine
PubChem CID159005272
Molecular FormulaC30H32Cl2F6N4O2
Molecular Weight665.51 g/mol
Exact Mass664.18
IUPAC Name7-chloro-5-(cyclopropylmethoxy)-2-methylidene-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepine;7-chloro-5-(cyclopropylmethoxy)-2-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepine
SMILESC=C1NCC(OCC2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1.CC1=NCC(OCC2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/2C15H16ClF3N2O/c2*1-9-20-8-14(15(17,18)19,22-7-10-2-3-10)12-6-11(16)4-5-13(12)21-9/h4-6,10H,2-3,7-8H2,1H3,(H,20,21);4-6,10,20-21H,1-3,7-8H2
InChIKeyJRVMYMGPRDQUQF-UHFFFAOYSA-N
XLogP8.38
TPSA66.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.51
LogP ≤ 58.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-chloro-5-(cyclopropylmethoxy)-2-methylidene-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepine;7-chloro-5-(cyclopropylmethoxy)-2-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepine with MolForge

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Related Compounds

7-chloro-5-(cyclopropylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 22013696
7-chloro-5-(cyclopropylmethoxy)-N-methoxy-5-(trifluoromethyl)-1,3-benzodiazepin-2-amine
CID 10155520
(5R)-7-chloro-3-cyclopropyl-5-prop-2-enoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 70224574
(5R)-7-chloro-3-cyclopropyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 70194781
7-chloro-5-(cyclopropylmethylsulfanyl)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 22013712
6-chloro-4-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 20671902
(5R)-5-(cyclobutylmethoxy)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 70226370
7-chloro-5-(1,1-difluoroethyl)-5-(2-methylpropoxy)-10H-benzo[b][1,8]naphthyridine
CID 18187339
(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine
CID 167538689
2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline
CID 20829776
(4S)-6-chloro-4-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 127036007
N-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate
CID 57362097

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(cyclopropylmethoxy)-2-methylidene-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepine;7-chloro-5-(cyclopropylmethoxy)-2-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepine?
The IUPAC name of 7-chloro-5-(cyclopropylmethoxy)-2-methylidene-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepine;7-chloro-5-(cyclopropylmethoxy)-2-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepine (CID 159005272) is 7-chloro-5-(cyclopropylmethoxy)-2-methylidene-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepine;7-chloro-5-(cyclopropylmethoxy)-2-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepine.
What is the SMILES notation for 7-chloro-5-(cyclopropylmethoxy)-2-methylidene-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepine;7-chloro-5-(cyclopropylmethoxy)-2-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepine?
The canonical SMILES for 7-chloro-5-(cyclopropylmethoxy)-2-methylidene-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepine;7-chloro-5-(cyclopropylmethoxy)-2-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepine is C=C1NCC(OCC2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1.CC1=NCC(OCC2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-5-(cyclopropylmethoxy)-2-methylidene-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepine;7-chloro-5-(cyclopropylmethoxy)-2-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepine?
The InChIKey is JRVMYMGPRDQUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H16ClF3N2O/c2*1-9-20-8-14(15(17,18)19,22-7-10-2-3-10)12-6-11(16)4-5-13(12)21-9/h4-6,10H,2-3,7-8H2,1H3,(H,20,21);4-6,10,20-21H,1-3,7-8H2.
What are the key properties of 7-chloro-5-(cyclopropylmethoxy)-2-methylidene-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepine;7-chloro-5-(cyclopropylmethoxy)-2-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepine?
7-chloro-5-(cyclopropylmethoxy)-2-methylidene-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepine;7-chloro-5-(cyclopropylmethoxy)-2-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepine has a molecular weight of 665.51 g/mol, XLogP of 8.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(cyclopropylmethoxy)-2-methylidene-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepine;7-chloro-5-(cyclopropylmethoxy)-2-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepine is sourced from PubChem (CID 159005272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).