5-cyclohexyl-7-hydroxy-3,8-dimethyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one

C22H24N4O4 — CID 23625945

IUPAC5-cyclohexyl-7-hydroxy-3,8-dimethyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
SMILESCc1cc2c(cc1O)C(C1CCCCC1)=NN(C)C(=O)N2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N4O4/c1-14-12-19-18(13-20(14)27)21(15-6-4-3-5-7-15)23-24(2)22(28)25(19)16-8-10-17(11-9-16)26(29)30/h8-13,15,27H,3-7H2,1-2H3
InChIKeyAPCGAMYXZKRGOW-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.10
Rot. Bonds3

About 5-cyclohexyl-7-hydroxy-3,8-dimethyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one

5-cyclohexyl-7-hydroxy-3,8-dimethyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one (PubChem CID 23625945) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-cyclohexyl-7-hydroxy-3,8-dimethyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name5-cyclohexyl-7-hydroxy-3,8-dimethyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
PubChem CID23625945
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name5-cyclohexyl-7-hydroxy-3,8-dimethyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
SMILESCc1cc2c(cc1O)C(C1CCCCC1)=NN(C)C(=O)N2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N4O4/c1-14-12-19-18(13-20(14)27)21(15-6-4-3-5-7-15)23-24(2)22(28)25(19)16-8-10-17(11-9-16)26(29)30/h8-13,15,27H,3-7H2,1-2H3
InChIKeyAPCGAMYXZKRGOW-UHFFFAOYSA-N
XLogP5.10
TPSA99.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.10
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

3-benzyl-5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
CID 23625631
N-[5-cyclohexyl-1-(4-nitrophenyl)-2-oxo-3-(1-phenylethyl)-1,3,4-benzotriazepin-7-yl]acetamide
CID 69388837
4-[5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-phenylpiperidine-1-carboxamide
CID 69404526
3-cyclodecyl-5-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
CID 69406570
3-benzyl-5-cyclohexyl-1-(3-nitrophenyl)-1,3,4-benzotriazepin-2-one
CID 23625469
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
(4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 11894444
1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one
CID 69408036
ethyl 3-[4-(5-cyclohexyl-8-methyl-2-oxo-7-phenylmethoxy-3-propan-2-yl-1,3,4-benzotriazepin-1-yl)phenyl]prop-2-enoate
CID 69404873
7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane
CID 15469334
N-[4-(3-cyclodecyl-5-cyclohexyl-8-methyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide
CID 71206314
6-(2,4-dichlorophenyl)-4-methyl-3-(4-nitrophenyl)-1,6-dihydropyrimidin-2-one
CID 141315907

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-7-hydroxy-3,8-dimethyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one?
The IUPAC name of 5-cyclohexyl-7-hydroxy-3,8-dimethyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one (CID 23625945) is 5-cyclohexyl-7-hydroxy-3,8-dimethyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 5-cyclohexyl-7-hydroxy-3,8-dimethyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 5-cyclohexyl-7-hydroxy-3,8-dimethyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one is Cc1cc2c(cc1O)C(C1CCCCC1)=NN(C)C(=O)N2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-cyclohexyl-7-hydroxy-3,8-dimethyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one?
The InChIKey is APCGAMYXZKRGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-14-12-19-18(13-20(14)27)21(15-6-4-3-5-7-15)23-24(2)22(28)25(19)16-8-10-17(11-9-16)26(29)30/h8-13,15,27H,3-7H2,1-2H3.
What are the key properties of 5-cyclohexyl-7-hydroxy-3,8-dimethyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one?
5-cyclohexyl-7-hydroxy-3,8-dimethyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one has a molecular weight of 408.46 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-7-hydroxy-3,8-dimethyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 23625945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).