N-(3-chloro-4-fluorophenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

C18H15ClFN3O3 — CID 39354382

IUPACN-(3-chloro-4-fluorophenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
SMILESO=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H15ClFN3O3/c19-12-9-10(5-6-13(12)20)21-16(24)8-7-15-18(26)22-14-4-2-1-3-11(14)17(25)23-15/h1-6,9,15H,7-8H2,(H,21,24)(H,22,26)(H,23,25)/t15-/m0/s1
InChIKeyUHZJTUITORTMIE-HNNXBMFYSA-N
MW375.79 g/mol
LogP2.95
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

N-(3-chloro-4-fluorophenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 39354382) has the molecular formula C18H15ClFN3O3 and a molecular weight of 375.79 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID39354382
Molecular FormulaC18H15ClFN3O3
Molecular Weight375.79 g/mol
Exact Mass375.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
SMILESO=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H15ClFN3O3/c19-12-9-10(5-6-13(12)20)21-16(24)8-7-15-18(26)22-14-4-2-1-3-11(14)17(25)23-15/h1-6,9,15H,7-8H2,(H,21,24)(H,22,26)(H,23,25)/t15-/m0/s1
InChIKeyUHZJTUITORTMIE-HNNXBMFYSA-N
XLogP2.95
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (CID 39354382) is N-(3-chloro-4-fluorophenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide is O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is UHZJTUITORTMIE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15ClFN3O3/c19-12-9-10(5-6-13(12)20)21-16(24)8-7-15-18(26)22-14-4-2-1-3-11(14)17(25)23-15/h1-6,9,15H,7-8H2,(H,21,24)(H,22,26)(H,23,25)/t15-/m0/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
N-(3-chloro-4-fluorophenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 375.79 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 39354382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).