N-[(4S)-4-formyl-10-methylidene-6-oxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide

C20H25N3O3 — CID 88916148

IUPACN-[(4S)-4-formyl-10-methylidene-6-oxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide
SMILESC=C1CCC(NC(=O)CCc2ccccc2)C(=O)N2[C@H](C=O)CCCN12
InChIInChI=1S/C20H25N3O3/c1-15-9-11-18(20(26)23-17(14-24)8-5-13-22(15)23)21-19(25)12-10-16-6-3-2-4-7-16/h2-4,6-7,14,17-18H,1,5,8-13H2,(H,21,25)/t17-,18?/m0/s1
InChIKeyMDVGEIOXRBKSFL-ZENAZSQFSA-N
MW355.44 g/mol
LogP1.82
Rot. Bonds5

About N-[(4S)-4-formyl-10-methylidene-6-oxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide

N-[(4S)-4-formyl-10-methylidene-6-oxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide (PubChem CID 88916148) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[(4S)-4-formyl-10-methylidene-6-oxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(4S)-4-formyl-10-methylidene-6-oxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide
PubChem CID88916148
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC NameN-[(4S)-4-formyl-10-methylidene-6-oxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide
SMILESC=C1CCC(NC(=O)CCc2ccccc2)C(=O)N2[C@H](C=O)CCCN12
InChIInChI=1S/C20H25N3O3/c1-15-9-11-18(20(26)23-17(14-24)8-5-13-22(15)23)21-19(25)12-10-16-6-3-2-4-7-16/h2-4,6-7,14,17-18H,1,5,8-13H2,(H,21,25)/t17-,18?/m0/s1
InChIKeyMDVGEIOXRBKSFL-ZENAZSQFSA-N
XLogP1.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 59457043
N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide
CID 58982543
(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
(4S,7S)-10-methylidene-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-3-[[(4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 123925512
(3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide
CID 54039467
(4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide
CID 58982551
(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid
CID 58357182
N-[(1S)-2-oxocyclobutyl]-5-phenylpentanamide
CID 158433949
N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide
CID 92861083
(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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid
CID 54036533
3-(dihydroxyamino)oxypropyl 2-[(4-formyl-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-7-yl)amino]-4-phenylbutanoate
CID 89202795
N-(1-benzylpiperidin-3-yl)-3-phenylpropanamide
CID 42958724

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-formyl-10-methylidene-6-oxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide?
The IUPAC name of N-[(4S)-4-formyl-10-methylidene-6-oxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide (CID 88916148) is N-[(4S)-4-formyl-10-methylidene-6-oxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[(4S)-4-formyl-10-methylidene-6-oxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide?
The canonical SMILES for N-[(4S)-4-formyl-10-methylidene-6-oxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide is C=C1CCC(NC(=O)CCc2ccccc2)C(=O)N2[C@H](C=O)CCCN12.
What is the InChIKey of N-[(4S)-4-formyl-10-methylidene-6-oxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide?
The InChIKey is MDVGEIOXRBKSFL-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-15-9-11-18(20(26)23-17(14-24)8-5-13-22(15)23)21-19(25)12-10-16-6-3-2-4-7-16/h2-4,6-7,14,17-18H,1,5,8-13H2,(H,21,25)/t17-,18?/m0/s1.
What are the key properties of N-[(4S)-4-formyl-10-methylidene-6-oxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide?
N-[(4S)-4-formyl-10-methylidene-6-oxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide has a molecular weight of 355.44 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-formyl-10-methylidene-6-oxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide is sourced from PubChem (CID 88916148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).