N-[1-[[(3R)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide

C28H26Cl2N4O3 — CID 46850245

IUPACN-[1-[[(3R)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide
SMILESCN1C(=O)[C@H](NC(=O)C2(NC(=O)c3ccccc3)CC2)CN(Cc2cc(Cl)cc(Cl)c2)c2ccccc21
InChIInChI=1S/C28H26Cl2N4O3/c1-33-23-9-5-6-10-24(23)34(16-18-13-20(29)15-21(30)14-18)17-22(26(33)36)31-27(37)28(11-12-28)32-25(35)19-7-3-2-4-8-19/h2-10,13-15,22H,11-12,16-17H2,1H3,(H,31,37)(H,32,35)/t22-/m1/s1
InChIKeySDQHUUVPISZZIR-JOCHJYFZSA-N
MW537.45 g/mol
LogP4.42
Rot. Bonds6

About N-[1-[[(3R)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide

N-[1-[[(3R)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide (PubChem CID 46850245) has the molecular formula C28H26Cl2N4O3 and a molecular weight of 537.45 g/mol. Its IUPAC name is N-[1-[[(3R)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide.

Molecular Properties

Compound NameN-[1-[[(3R)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide
PubChem CID46850245
Molecular FormulaC28H26Cl2N4O3
Molecular Weight537.45 g/mol
Exact Mass536.14
IUPAC NameN-[1-[[(3R)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide
SMILESCN1C(=O)[C@H](NC(=O)C2(NC(=O)c3ccccc3)CC2)CN(Cc2cc(Cl)cc(Cl)c2)c2ccccc21
InChIInChI=1S/C28H26Cl2N4O3/c1-33-23-9-5-6-10-24(23)34(16-18-13-20(29)15-21(30)14-18)17-22(26(33)36)31-27(37)28(11-12-28)32-25(35)19-7-3-2-4-8-19/h2-10,13-15,22H,11-12,16-17H2,1H3,(H,31,37)(H,32,35)/t22-/m1/s1
InChIKeySDQHUUVPISZZIR-JOCHJYFZSA-N
XLogP4.42
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3R)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide?
The IUPAC name of N-[1-[[(3R)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide (CID 46850245) is N-[1-[[(3R)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide.
What is the SMILES notation for N-[1-[[(3R)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide?
The canonical SMILES for N-[1-[[(3R)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide is CN1C(=O)[C@H](NC(=O)C2(NC(=O)c3ccccc3)CC2)CN(Cc2cc(Cl)cc(Cl)c2)c2ccccc21.
What is the InChIKey of N-[1-[[(3R)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide?
The InChIKey is SDQHUUVPISZZIR-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H26Cl2N4O3/c1-33-23-9-5-6-10-24(23)34(16-18-13-20(29)15-21(30)14-18)17-22(26(33)36)31-27(37)28(11-12-28)32-25(35)19-7-3-2-4-8-19/h2-10,13-15,22H,11-12,16-17H2,1H3,(H,31,37)(H,32,35)/t22-/m1/s1.
What are the key properties of N-[1-[[(3R)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide?
N-[1-[[(3R)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide has a molecular weight of 537.45 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3R)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]carbamoyl]cyclopropyl]benzamide is sourced from PubChem (CID 46850245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).