(2S,7S)-1-nitroso-2,7-diphenyl-1,4-diazepan-5-one

C17H17N3O2 — CID 71351446

IUPAC(2S,7S)-1-nitroso-2,7-diphenyl-1,4-diazepan-5-one
SMILESO=NN1[C@@H](c2ccccc2)CNC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C17H17N3O2/c21-17-11-15(13-7-3-1-4-8-13)20(19-22)16(12-18-17)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,18,21)/t15-,16+/m0/s1
InChIKeyKKRMFFAUUDPTSQ-JKSUJKDBSA-N
MW295.34 g/mol
LogP2.97
Rot. Bonds3

About (2S,7S)-1-nitroso-2,7-diphenyl-1,4-diazepan-5-one

(2S,7S)-1-nitroso-2,7-diphenyl-1,4-diazepan-5-one (PubChem CID 71351446) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is (2S,7S)-1-nitroso-2,7-diphenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(2S,7S)-1-nitroso-2,7-diphenyl-1,4-diazepan-5-one
PubChem CID71351446
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name(2S,7S)-1-nitroso-2,7-diphenyl-1,4-diazepan-5-one
SMILESO=NN1[C@@H](c2ccccc2)CNC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C17H17N3O2/c21-17-11-15(13-7-3-1-4-8-13)20(19-22)16(12-18-17)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,18,21)/t15-,16+/m0/s1
InChIKeyKKRMFFAUUDPTSQ-JKSUJKDBSA-N
XLogP2.97
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,7S)-1-nitroso-2,7-diphenyl-1,4-diazepan-5-one?
The IUPAC name of (2S,7S)-1-nitroso-2,7-diphenyl-1,4-diazepan-5-one (CID 71351446) is (2S,7S)-1-nitroso-2,7-diphenyl-1,4-diazepan-5-one.
What is the SMILES notation for (2S,7S)-1-nitroso-2,7-diphenyl-1,4-diazepan-5-one?
The canonical SMILES for (2S,7S)-1-nitroso-2,7-diphenyl-1,4-diazepan-5-one is O=NN1[C@@H](c2ccccc2)CNC(=O)C[C@H]1c1ccccc1.
What is the InChIKey of (2S,7S)-1-nitroso-2,7-diphenyl-1,4-diazepan-5-one?
The InChIKey is KKRMFFAUUDPTSQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H17N3O2/c21-17-11-15(13-7-3-1-4-8-13)20(19-22)16(12-18-17)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,18,21)/t15-,16+/m0/s1.
What are the key properties of (2S,7S)-1-nitroso-2,7-diphenyl-1,4-diazepan-5-one?
(2S,7S)-1-nitroso-2,7-diphenyl-1,4-diazepan-5-one has a molecular weight of 295.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-1-nitroso-2,7-diphenyl-1,4-diazepan-5-one is sourced from PubChem (CID 71351446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).