N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(4-methylpentanoylamino)cyclopentane-1-carboxamide

C29H35FN4O3 — CID 70966305

IUPACN-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(4-methylpentanoylamino)cyclopentane-1-carboxamide
SMILESCC(C)CCC(=O)NC1(C(=O)NC2N=C(c3ccc(CF)cc3)c3ccccc3N(C)C2=O)CCCC1
InChIInChI=1S/C29H35FN4O3/c1-19(2)10-15-24(35)33-29(16-6-7-17-29)28(37)32-26-27(36)34(3)23-9-5-4-8-22(23)25(31-26)21-13-11-20(18-30)12-14-21/h4-5,8-9,11-14,19,26H,6-7,10,15-18H2,1-3H3,(H,32,37)(H,33,35)
InChIKeyJSQOAEMOXYWLFF-UHFFFAOYSA-N
MW506.62 g/mol
LogP4.28
Rot. Bonds8

About N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(4-methylpentanoylamino)cyclopentane-1-carboxamide

N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(4-methylpentanoylamino)cyclopentane-1-carboxamide (PubChem CID 70966305) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(4-methylpentanoylamino)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(4-methylpentanoylamino)cyclopentane-1-carboxamide
PubChem CID70966305
Molecular FormulaC29H35FN4O3
Molecular Weight506.62 g/mol
Exact Mass506.27
IUPAC NameN-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(4-methylpentanoylamino)cyclopentane-1-carboxamide
SMILESCC(C)CCC(=O)NC1(C(=O)NC2N=C(c3ccc(CF)cc3)c3ccccc3N(C)C2=O)CCCC1
InChIInChI=1S/C29H35FN4O3/c1-19(2)10-15-24(35)33-29(16-6-7-17-29)28(37)32-26-27(36)34(3)23-9-5-4-8-22(23)25(31-26)21-13-11-20(18-30)12-14-21/h4-5,8-9,11-14,19,26H,6-7,10,15-18H2,1-3H3,(H,32,37)(H,33,35)
InChIKeyJSQOAEMOXYWLFF-UHFFFAOYSA-N
XLogP4.28
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(4-methylpentanoylamino)cyclopentane-1-carboxamide?
The IUPAC name of N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(4-methylpentanoylamino)cyclopentane-1-carboxamide (CID 70966305) is N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(4-methylpentanoylamino)cyclopentane-1-carboxamide.
What is the SMILES notation for N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(4-methylpentanoylamino)cyclopentane-1-carboxamide?
The canonical SMILES for N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(4-methylpentanoylamino)cyclopentane-1-carboxamide is CC(C)CCC(=O)NC1(C(=O)NC2N=C(c3ccc(CF)cc3)c3ccccc3N(C)C2=O)CCCC1.
What is the InChIKey of N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(4-methylpentanoylamino)cyclopentane-1-carboxamide?
The InChIKey is JSQOAEMOXYWLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O3/c1-19(2)10-15-24(35)33-29(16-6-7-17-29)28(37)32-26-27(36)34(3)23-9-5-4-8-22(23)25(31-26)21-13-11-20(18-30)12-14-21/h4-5,8-9,11-14,19,26H,6-7,10,15-18H2,1-3H3,(H,32,37)(H,33,35).
What are the key properties of N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(4-methylpentanoylamino)cyclopentane-1-carboxamide?
N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(4-methylpentanoylamino)cyclopentane-1-carboxamide has a molecular weight of 506.62 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(4-methylpentanoylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 70966305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).