7-chloro-5-(cyclopropylmethoxy)-N-methoxy-5-(trifluoromethyl)-1,3-benzodiazepin-2-amine

C15H15ClF3N3O2 — CID 10155520

IUPAC7-chloro-5-(cyclopropylmethoxy)-N-methoxy-5-(trifluoromethyl)-1,3-benzodiazepin-2-amine
SMILESCONC1=Nc2ccc(Cl)cc2C(OCC2CC2)(C(F)(F)F)C=N1
InChIInChI=1S/C15H15ClF3N3O2/c1-23-22-13-20-8-14(15(17,18)19,24-7-9-2-3-9)11-6-10(16)4-5-12(11)21-13/h4-6,8-9H,2-3,7H2,1H3,(H,21,22)
InChIKeyFJLBLVKAWMOESU-UHFFFAOYSA-N
MW361.75 g/mol
LogP3.75
Rot. Bonds4

About 7-chloro-5-(cyclopropylmethoxy)-N-methoxy-5-(trifluoromethyl)-1,3-benzodiazepin-2-amine

7-chloro-5-(cyclopropylmethoxy)-N-methoxy-5-(trifluoromethyl)-1,3-benzodiazepin-2-amine (PubChem CID 10155520) has the molecular formula C15H15ClF3N3O2 and a molecular weight of 361.75 g/mol. Its IUPAC name is 7-chloro-5-(cyclopropylmethoxy)-N-methoxy-5-(trifluoromethyl)-1,3-benzodiazepin-2-amine.

Molecular Properties

Compound Name7-chloro-5-(cyclopropylmethoxy)-N-methoxy-5-(trifluoromethyl)-1,3-benzodiazepin-2-amine
PubChem CID10155520
Molecular FormulaC15H15ClF3N3O2
Molecular Weight361.75 g/mol
Exact Mass361.08
IUPAC Name7-chloro-5-(cyclopropylmethoxy)-N-methoxy-5-(trifluoromethyl)-1,3-benzodiazepin-2-amine
SMILESCONC1=Nc2ccc(Cl)cc2C(OCC2CC2)(C(F)(F)F)C=N1
InChIInChI=1S/C15H15ClF3N3O2/c1-23-22-13-20-8-14(15(17,18)19,24-7-9-2-3-9)11-6-10(16)4-5-12(11)21-13/h4-6,8-9H,2-3,7H2,1H3,(H,21,22)
InChIKeyFJLBLVKAWMOESU-UHFFFAOYSA-N
XLogP3.75
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.75
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(cyclopropylmethoxy)-N-methoxy-5-(trifluoromethyl)-1,3-benzodiazepin-2-amine?
The IUPAC name of 7-chloro-5-(cyclopropylmethoxy)-N-methoxy-5-(trifluoromethyl)-1,3-benzodiazepin-2-amine (CID 10155520) is 7-chloro-5-(cyclopropylmethoxy)-N-methoxy-5-(trifluoromethyl)-1,3-benzodiazepin-2-amine.
What is the SMILES notation for 7-chloro-5-(cyclopropylmethoxy)-N-methoxy-5-(trifluoromethyl)-1,3-benzodiazepin-2-amine?
The canonical SMILES for 7-chloro-5-(cyclopropylmethoxy)-N-methoxy-5-(trifluoromethyl)-1,3-benzodiazepin-2-amine is CONC1=Nc2ccc(Cl)cc2C(OCC2CC2)(C(F)(F)F)C=N1.
What is the InChIKey of 7-chloro-5-(cyclopropylmethoxy)-N-methoxy-5-(trifluoromethyl)-1,3-benzodiazepin-2-amine?
The InChIKey is FJLBLVKAWMOESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3O2/c1-23-22-13-20-8-14(15(17,18)19,24-7-9-2-3-9)11-6-10(16)4-5-12(11)21-13/h4-6,8-9H,2-3,7H2,1H3,(H,21,22).
What are the key properties of 7-chloro-5-(cyclopropylmethoxy)-N-methoxy-5-(trifluoromethyl)-1,3-benzodiazepin-2-amine?
7-chloro-5-(cyclopropylmethoxy)-N-methoxy-5-(trifluoromethyl)-1,3-benzodiazepin-2-amine has a molecular weight of 361.75 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(cyclopropylmethoxy)-N-methoxy-5-(trifluoromethyl)-1,3-benzodiazepin-2-amine is sourced from PubChem (CID 10155520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).