N'-(4-chlorophenyl)-N-[(4S,7S)-4-[[(2S)-1,4-dioxopentan-2-yl]carbamoyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]oxamide

C23H26ClN5O7 — CID 59960916

IUPACN'-(4-chlorophenyl)-N-[(4S,7S)-4-[[(2S)-1,4-dioxopentan-2-yl]carbamoyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]oxamide
SMILESCC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)C(=O)Nc3ccc(Cl)cc3)C(=O)N12
InChIInChI=1S/C23H26ClN5O7/c1-13(31)11-16(12-30)26-20(33)18-3-2-10-28-19(32)9-8-17(23(36)29(18)28)27-22(35)21(34)25-15-6-4-14(24)5-7-15/h4-7,12,16-18H,2-3,8-11H2,1H3,(H,25,34)(H,26,33)(H,27,35)/t16-,17-,18-/m0/s1
InChIKeyIAHKXUQMUDNSRB-BZSNNMDCSA-N
MW519.94 g/mol
LogP-0.05
Rot. Bonds7

About N'-(4-chlorophenyl)-N-[(4S,7S)-4-[[(2S)-1,4-dioxopentan-2-yl]carbamoyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]oxamide

N'-(4-chlorophenyl)-N-[(4S,7S)-4-[[(2S)-1,4-dioxopentan-2-yl]carbamoyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]oxamide (PubChem CID 59960916) has the molecular formula C23H26ClN5O7 and a molecular weight of 519.94 g/mol. Its IUPAC name is N'-(4-chlorophenyl)-N-[(4S,7S)-4-[[(2S)-1,4-dioxopentan-2-yl]carbamoyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]oxamide.

Molecular Properties

Compound NameN'-(4-chlorophenyl)-N-[(4S,7S)-4-[[(2S)-1,4-dioxopentan-2-yl]carbamoyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]oxamide
PubChem CID59960916
Molecular FormulaC23H26ClN5O7
Molecular Weight519.94 g/mol
Exact Mass519.15
IUPAC NameN'-(4-chlorophenyl)-N-[(4S,7S)-4-[[(2S)-1,4-dioxopentan-2-yl]carbamoyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]oxamide
SMILESCC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)C(=O)Nc3ccc(Cl)cc3)C(=O)N12
InChIInChI=1S/C23H26ClN5O7/c1-13(31)11-16(12-30)26-20(33)18-3-2-10-28-19(32)9-8-17(23(36)29(18)28)27-22(35)21(34)25-15-6-4-14(24)5-7-15/h4-7,12,16-18H,2-3,8-11H2,1H3,(H,25,34)(H,26,33)(H,27,35)/t16-,17-,18-/m0/s1
InChIKeyIAHKXUQMUDNSRB-BZSNNMDCSA-N
XLogP-0.05
TPSA162.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.94
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-(4-chlorophenyl)-N-[(4S,7S)-4-[[(2S)-1,4-dioxopentan-2-yl]carbamoyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]oxamide with MolForge

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Related Compounds

(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59961024
(4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59121052
(3S)-3-[[(4S,7S)-7-[[4-(2-methylpropanoylamino)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947823
(3S)-3-[[(4S,7S)-7-[(4-acetylbenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947490
(4S,7S)-6,10-dioxo-N-[(2S)-1-oxobutan-2-yl]-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59120960
(3S)-3-[[(4S,7S)-6,10-dioxo-7-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947892
3-[[6,10-dioxo-7-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 18465762
(3S)-3-[[(4S,7S)-6,10-dioxo-7-[[2-(prop-1-en-2-ylamino)benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 58357082
(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 54333035
(3S)-3-[[(4S,7S)-6,10-dioxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947833
ethyl (3S)-3-[[(4S,7S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoate
CID 59947819
(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947264

Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorophenyl)-N-[(4S,7S)-4-[[(2S)-1,4-dioxopentan-2-yl]carbamoyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]oxamide?
The IUPAC name of N'-(4-chlorophenyl)-N-[(4S,7S)-4-[[(2S)-1,4-dioxopentan-2-yl]carbamoyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]oxamide (CID 59960916) is N'-(4-chlorophenyl)-N-[(4S,7S)-4-[[(2S)-1,4-dioxopentan-2-yl]carbamoyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]oxamide.
What is the SMILES notation for N'-(4-chlorophenyl)-N-[(4S,7S)-4-[[(2S)-1,4-dioxopentan-2-yl]carbamoyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]oxamide?
The canonical SMILES for N'-(4-chlorophenyl)-N-[(4S,7S)-4-[[(2S)-1,4-dioxopentan-2-yl]carbamoyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]oxamide is CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)C(=O)Nc3ccc(Cl)cc3)C(=O)N12.
What is the InChIKey of N'-(4-chlorophenyl)-N-[(4S,7S)-4-[[(2S)-1,4-dioxopentan-2-yl]carbamoyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]oxamide?
The InChIKey is IAHKXUQMUDNSRB-BZSNNMDCSA-N. The full InChI is InChI=1S/C23H26ClN5O7/c1-13(31)11-16(12-30)26-20(33)18-3-2-10-28-19(32)9-8-17(23(36)29(18)28)27-22(35)21(34)25-15-6-4-14(24)5-7-15/h4-7,12,16-18H,2-3,8-11H2,1H3,(H,25,34)(H,26,33)(H,27,35)/t16-,17-,18-/m0/s1.
What are the key properties of N'-(4-chlorophenyl)-N-[(4S,7S)-4-[[(2S)-1,4-dioxopentan-2-yl]carbamoyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]oxamide?
N'-(4-chlorophenyl)-N-[(4S,7S)-4-[[(2S)-1,4-dioxopentan-2-yl]carbamoyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]oxamide has a molecular weight of 519.94 g/mol, XLogP of -0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorophenyl)-N-[(4S,7S)-4-[[(2S)-1,4-dioxopentan-2-yl]carbamoyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]oxamide is sourced from PubChem (CID 59960916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).