(7S)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-7-phenyl-1,4-diazepan-5-one

C22H24N4O4 — CID 94134262

IUPAC(7S)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-7-phenyl-1,4-diazepan-5-one
SMILESO=C1C[C@@H](c2ccccc2)N(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C22H24N4O4/c27-21-15-19(16-6-2-1-3-7-16)25(13-10-23-21)22(28)17-8-9-18(20(14-17)26(29)30)24-11-4-5-12-24/h1-3,6-9,14,19H,4-5,10-13,15H2,(H,23,27)/t19-/m0/s1
InChIKeyZKINDVMGQKCJDH-IBGZPJMESA-N
MW408.46 g/mol
LogP2.90
Rot. Bonds4

About (7S)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-7-phenyl-1,4-diazepan-5-one

(7S)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-7-phenyl-1,4-diazepan-5-one (PubChem CID 94134262) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (7S)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(7S)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-7-phenyl-1,4-diazepan-5-one
PubChem CID94134262
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name(7S)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-7-phenyl-1,4-diazepan-5-one
SMILESO=C1C[C@@H](c2ccccc2)N(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C22H24N4O4/c27-21-15-19(16-6-2-1-3-7-16)25(13-10-23-21)22(28)17-8-9-18(20(14-17)26(29)30)24-11-4-5-12-24/h1-3,6-9,14,19H,4-5,10-13,15H2,(H,23,27)/t19-/m0/s1
InChIKeyZKINDVMGQKCJDH-IBGZPJMESA-N
XLogP2.90
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-nitro-4-piperidin-1-ylbenzoyl)piperazin-2-one
CID 4883131
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 51648656
(7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide
CID 51961669
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 120878165
(7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one
CID 95141444
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 25415500
[4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 25161986
(3-nitro-4-pyrrolidin-1-ylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 4574262
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
4-phenyl-5-(thiophene-3-carbonyl)-1,5-diazecan-2-one
CID 110200133
(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365017

Frequently Asked Questions

What is the IUPAC name of (7S)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of (7S)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-7-phenyl-1,4-diazepan-5-one (CID 94134262) is (7S)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for (7S)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for (7S)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-7-phenyl-1,4-diazepan-5-one is O=C1C[C@@H](c2ccccc2)N(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CCN1.
What is the InChIKey of (7S)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-7-phenyl-1,4-diazepan-5-one?
The InChIKey is ZKINDVMGQKCJDH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N4O4/c27-21-15-19(16-6-2-1-3-7-16)25(13-10-23-21)22(28)17-8-9-18(20(14-17)26(29)30)24-11-4-5-12-24/h1-3,6-9,14,19H,4-5,10-13,15H2,(H,23,27)/t19-/m0/s1.
What are the key properties of (7S)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-7-phenyl-1,4-diazepan-5-one?
(7S)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-7-phenyl-1,4-diazepan-5-one has a molecular weight of 408.46 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 94134262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).