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

C18H16ClN3O4 — CID 99870929

IUPACN-(5-chloro-2-hydroxyphenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
SMILESO=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1cc(Cl)ccc1O
InChIInChI=1S/C18H16ClN3O4/c19-10-5-7-15(23)14(9-10)20-16(24)8-6-13-18(26)21-12-4-2-1-3-11(12)17(25)22-13/h1-5,7,9,13,23H,6,8H2,(H,20,24)(H,21,26)(H,22,25)/t13-/m0/s1
InChIKeyYDPXTKJERKIYRV-ZDUSSCGKSA-N
MW373.80 g/mol
LogP2.52
Rot. Bonds4

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

N-(5-chloro-2-hydroxyphenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 99870929) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-hydroxyphenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID99870929
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC NameN-(5-chloro-2-hydroxyphenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
SMILESO=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1cc(Cl)ccc1O
InChIInChI=1S/C18H16ClN3O4/c19-10-5-7-15(23)14(9-10)20-16(24)8-6-13-18(26)21-12-4-2-1-3-11(12)17(25)22-13/h1-5,7,9,13,23H,6,8H2,(H,20,24)(H,21,26)(H,22,25)/t13-/m0/s1
InChIKeyYDPXTKJERKIYRV-ZDUSSCGKSA-N
XLogP2.52
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-methylphenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75465752
N-(3-chloro-4-methylphenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75465756
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1H-indol-4-yl)propanamide
CID 75465784
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(9H-fluoren-2-yl)propanamide
CID 51697219
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide
CID 122170060
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 51837621
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1H-indol-5-yl)propanamide
CID 90489222
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 39347905
N-[(2,6-difluorophenyl)methyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75492444
N-[(3R)-3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 124860965
N-butan-2-yl-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75465769
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-phenylethyl)propanamide
CID 51834823

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-hydroxyphenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (CID 99870929) is N-(5-chloro-2-hydroxyphenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-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)Nc1cc(Cl)ccc1O.
What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is YDPXTKJERKIYRV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c19-10-5-7-15(23)14(9-10)20-16(24)8-6-13-18(26)21-12-4-2-1-3-11(12)17(25)22-13/h1-5,7,9,13,23H,6,8H2,(H,20,24)(H,21,26)(H,22,25)/t13-/m0/s1.
What are the key properties of N-(5-chloro-2-hydroxyphenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
N-(5-chloro-2-hydroxyphenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 373.80 g/mol, XLogP of 2.52, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-hydroxyphenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 99870929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).