7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one;2-methyl-1-phenylpropan-2-amine

C29H32ClN3O — CID 68985485

IUPAC7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one;2-methyl-1-phenylpropan-2-amine
SMILESCC(C)(N)Cc1ccccc1.O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1
InChIInChI=1S/C19H17ClN2O.C10H15N/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13;1-10(2,11)8-9-6-4-3-5-7-9/h1-5,8-10,13H,6-7,11-12H2;3-7H,8,11H2,1-2H3
InChIKeyIQFLEWVLHGNPGB-UHFFFAOYSA-N
MW474.05 g/mol
LogP5.90
Rot. Bonds5

About 7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one;2-methyl-1-phenylpropan-2-amine

7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one;2-methyl-1-phenylpropan-2-amine (PubChem CID 68985485) has the molecular formula C29H32ClN3O and a molecular weight of 474.05 g/mol. Its IUPAC name is 7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one;2-methyl-1-phenylpropan-2-amine.

Molecular Properties

Compound Name7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one;2-methyl-1-phenylpropan-2-amine
PubChem CID68985485
Molecular FormulaC29H32ClN3O
Molecular Weight474.05 g/mol
Exact Mass473.22
IUPAC Name7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one;2-methyl-1-phenylpropan-2-amine
SMILESCC(C)(N)Cc1ccccc1.O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1
InChIInChI=1S/C19H17ClN2O.C10H15N/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13;1-10(2,11)8-9-6-4-3-5-7-9/h1-5,8-10,13H,6-7,11-12H2;3-7H,8,11H2,1-2H3
InChIKeyIQFLEWVLHGNPGB-UHFFFAOYSA-N
XLogP5.90
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.05
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 154138660
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2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)ethyl-trimethylazanium chloride
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7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 50852055
7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one
CID 13997
7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 172750208
1-[(3-chlorophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 15993697
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 4053468
8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one;2-methyl-1-phenylpropan-2-amine?
The IUPAC name of 7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one;2-methyl-1-phenylpropan-2-amine (CID 68985485) is 7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one;2-methyl-1-phenylpropan-2-amine.
What is the SMILES notation for 7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one;2-methyl-1-phenylpropan-2-amine?
The canonical SMILES for 7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one;2-methyl-1-phenylpropan-2-amine is CC(C)(N)Cc1ccccc1.O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1.
What is the InChIKey of 7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one;2-methyl-1-phenylpropan-2-amine?
The InChIKey is IQFLEWVLHGNPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O.C10H15N/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13;1-10(2,11)8-9-6-4-3-5-7-9/h1-5,8-10,13H,6-7,11-12H2;3-7H,8,11H2,1-2H3.
What are the key properties of 7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one;2-methyl-1-phenylpropan-2-amine?
7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one;2-methyl-1-phenylpropan-2-amine has a molecular weight of 474.05 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one;2-methyl-1-phenylpropan-2-amine is sourced from PubChem (CID 68985485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).