(3S)-3-[[(4S,7S)-7-[(2-fluorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

C21H23FN4O7 — CID 11798262

IUPAC(3S)-3-[[(4S,7S)-7-[(2-fluorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccccc3F)C(=O)N12
InChIInChI=1S/C21H23FN4O7/c22-14-5-2-1-4-13(14)19(31)24-15-7-8-17(28)25-9-3-6-16(26(25)21(15)33)20(32)23-12(11-27)10-18(29)30/h1-2,4-5,11-12,15-16H,3,6-10H2,(H,23,32)(H,24,31)(H,29,30)/t12-,15-,16-/m0/s1
InChIKeyKXAUXHBXAIZBIR-RCBQFDQVSA-N
MW462.43 g/mol
LogP-0.39
Rot. Bonds7

About (3S)-3-[[(4S,7S)-7-[(2-fluorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(4S,7S)-7-[(2-fluorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 11798262) has the molecular formula C21H23FN4O7 and a molecular weight of 462.43 g/mol. Its IUPAC name is (3S)-3-[[(4S,7S)-7-[(2-fluorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(4S,7S)-7-[(2-fluorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
PubChem CID11798262
Molecular FormulaC21H23FN4O7
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC Name(3S)-3-[[(4S,7S)-7-[(2-fluorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccccc3F)C(=O)N12
InChIInChI=1S/C21H23FN4O7/c22-14-5-2-1-4-13(14)19(31)24-15-7-8-17(28)25-9-3-6-16(26(25)21(15)33)20(32)23-12(11-27)10-18(29)30/h1-2,4-5,11-12,15-16H,3,6-10H2,(H,23,32)(H,24,31)(H,29,30)/t12-,15-,16-/m0/s1
InChIKeyKXAUXHBXAIZBIR-RCBQFDQVSA-N
XLogP-0.39
TPSA153.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(4S,7S)-7-[(2-fluorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4S,7S)-7-[(2-fluorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(4S,7S)-7-[(2-fluorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (CID 11798262) is (3S)-3-[[(4S,7S)-7-[(2-fluorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(4S,7S)-7-[(2-fluorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(4S,7S)-7-[(2-fluorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccccc3F)C(=O)N12.
What is the InChIKey of (3S)-3-[[(4S,7S)-7-[(2-fluorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is KXAUXHBXAIZBIR-RCBQFDQVSA-N. The full InChI is InChI=1S/C21H23FN4O7/c22-14-5-2-1-4-13(14)19(31)24-15-7-8-17(28)25-9-3-6-16(26(25)21(15)33)20(32)23-12(11-27)10-18(29)30/h1-2,4-5,11-12,15-16H,3,6-10H2,(H,23,32)(H,24,31)(H,29,30)/t12-,15-,16-/m0/s1.
What are the key properties of (3S)-3-[[(4S,7S)-7-[(2-fluorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(4S,7S)-7-[(2-fluorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 462.43 g/mol, XLogP of -0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4S,7S)-7-[(2-fluorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11798262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).