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

C21H21FN4O7 — CID 59947252

IUPAC(3S)-3-[[(4S,7S)-7-[(4-fluorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)[C@@H]1CC=CN2C(=O)CC[C@H](NC(=O)c3ccc(F)cc3)C(=O)N12
InChIInChI=1S/C21H21FN4O7/c22-13-5-3-12(4-6-13)19(31)24-15-7-8-17(28)25-9-1-2-16(26(25)21(15)33)20(32)23-14(11-27)10-18(29)30/h1,3-6,9,11,14-16H,2,7-8,10H2,(H,23,32)(H,24,31)(H,29,30)/t14-,15-,16-/m0/s1
InChIKeyRUQACWYORYLUJY-JYJNAYRXSA-N
MW460.42 g/mol
LogP-0.27
Rot. Bonds7

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

(3S)-3-[[(4S,7S)-7-[(4-fluorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59947252) has the molecular formula C21H21FN4O7 and a molecular weight of 460.42 g/mol. Its IUPAC name is (3S)-3-[[(4S,7S)-7-[(4-fluorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(4S,7S)-7-[(4-fluorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
PubChem CID59947252
Molecular FormulaC21H21FN4O7
Molecular Weight460.42 g/mol
Exact Mass460.14
IUPAC Name(3S)-3-[[(4S,7S)-7-[(4-fluorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)[C@@H]1CC=CN2C(=O)CC[C@H](NC(=O)c3ccc(F)cc3)C(=O)N12
InChIInChI=1S/C21H21FN4O7/c22-13-5-3-12(4-6-13)19(31)24-15-7-8-17(28)25-9-1-2-16(26(25)21(15)33)20(32)23-14(11-27)10-18(29)30/h1,3-6,9,11,14-16H,2,7-8,10H2,(H,23,32)(H,24,31)(H,29,30)/t14-,15-,16-/m0/s1
InChIKeyRUQACWYORYLUJY-JYJNAYRXSA-N
XLogP-0.27
TPSA153.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4S,7S)-7-[(4-fluorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(4S,7S)-7-[(4-fluorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (CID 59947252) is (3S)-3-[[(4S,7S)-7-[(4-fluorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(4S,7S)-7-[(4-fluorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(4S,7S)-7-[(4-fluorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CC=CN2C(=O)CC[C@H](NC(=O)c3ccc(F)cc3)C(=O)N12.
What is the InChIKey of (3S)-3-[[(4S,7S)-7-[(4-fluorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is RUQACWYORYLUJY-JYJNAYRXSA-N. The full InChI is InChI=1S/C21H21FN4O7/c22-13-5-3-12(4-6-13)19(31)24-15-7-8-17(28)25-9-1-2-16(26(25)21(15)33)20(32)23-14(11-27)10-18(29)30/h1,3-6,9,11,14-16H,2,7-8,10H2,(H,23,32)(H,24,31)(H,29,30)/t14-,15-,16-/m0/s1.
What are the key properties of (3S)-3-[[(4S,7S)-7-[(4-fluorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(4S,7S)-7-[(4-fluorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 460.42 g/mol, XLogP of -0.27, 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-[(4-fluorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59947252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).