N-[5-cyclohexyl-1-(4-nitrophenyl)-2-oxo-3-(1-phenylethyl)-1,3,4-benzotriazepin-7-yl]acetamide

C30H31N5O4 — CID 69388837

IUPACN-[5-cyclohexyl-1-(4-nitrophenyl)-2-oxo-3-(1-phenylethyl)-1,3,4-benzotriazepin-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)C(C1CCCCC1)=NN(C(C)c1ccccc1)C(=O)N2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H31N5O4/c1-20(22-9-5-3-6-10-22)34-30(37)33(25-14-16-26(17-15-25)35(38)39)28-18-13-24(31-21(2)36)19-27(28)29(32-34)23-11-7-4-8-12-23/h3,5-6,9-10,13-20,23H,4,7-8,11-12H2,1-2H3,(H,31,36)
InChIKeySSJFKWLULVJQTG-UHFFFAOYSA-N
MW525.61 g/mol
LogP7.17
Rot. Bonds6

About N-[5-cyclohexyl-1-(4-nitrophenyl)-2-oxo-3-(1-phenylethyl)-1,3,4-benzotriazepin-7-yl]acetamide

N-[5-cyclohexyl-1-(4-nitrophenyl)-2-oxo-3-(1-phenylethyl)-1,3,4-benzotriazepin-7-yl]acetamide (PubChem CID 69388837) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-[5-cyclohexyl-1-(4-nitrophenyl)-2-oxo-3-(1-phenylethyl)-1,3,4-benzotriazepin-7-yl]acetamide.

Molecular Properties

Compound NameN-[5-cyclohexyl-1-(4-nitrophenyl)-2-oxo-3-(1-phenylethyl)-1,3,4-benzotriazepin-7-yl]acetamide
PubChem CID69388837
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC NameN-[5-cyclohexyl-1-(4-nitrophenyl)-2-oxo-3-(1-phenylethyl)-1,3,4-benzotriazepin-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)C(C1CCCCC1)=NN(C(C)c1ccccc1)C(=O)N2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H31N5O4/c1-20(22-9-5-3-6-10-22)34-30(37)33(25-14-16-26(17-15-25)35(38)39)28-18-13-24(31-21(2)36)19-27(28)29(32-34)23-11-7-4-8-12-23/h3,5-6,9-10,13-20,23H,4,7-8,11-12H2,1-2H3,(H,31,36)
InChIKeySSJFKWLULVJQTG-UHFFFAOYSA-N
XLogP7.17
TPSA108.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 57.17
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-[5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-phenylpiperidine-1-carboxamide
CID 69404526
5-cyclohexyl-7-hydroxy-3,8-dimethyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
CID 23625945
3-benzyl-5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
CID 23625631
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
N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-3-methyl-2-(methylamino)butanamide
CID 69407842
N-[4-(3-cyclodecyl-5-cyclohexyl-8-methyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide
CID 71206314
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
N-(3-oxo-2-phenyl-4,4a,5,6-tetrahydrobenzo[h]cinnolin-9-yl)acetamide
CID 70415987
1,3-bis(4-nitrophenyl)-5-phenyl-1,3,4-benzotriazepin-2-one
CID 135033231
2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 126343342
1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one
CID 69408036

Frequently Asked Questions

What is the IUPAC name of N-[5-cyclohexyl-1-(4-nitrophenyl)-2-oxo-3-(1-phenylethyl)-1,3,4-benzotriazepin-7-yl]acetamide?
The IUPAC name of N-[5-cyclohexyl-1-(4-nitrophenyl)-2-oxo-3-(1-phenylethyl)-1,3,4-benzotriazepin-7-yl]acetamide (CID 69388837) is N-[5-cyclohexyl-1-(4-nitrophenyl)-2-oxo-3-(1-phenylethyl)-1,3,4-benzotriazepin-7-yl]acetamide.
What is the SMILES notation for N-[5-cyclohexyl-1-(4-nitrophenyl)-2-oxo-3-(1-phenylethyl)-1,3,4-benzotriazepin-7-yl]acetamide?
The canonical SMILES for N-[5-cyclohexyl-1-(4-nitrophenyl)-2-oxo-3-(1-phenylethyl)-1,3,4-benzotriazepin-7-yl]acetamide is CC(=O)Nc1ccc2c(c1)C(C1CCCCC1)=NN(C(C)c1ccccc1)C(=O)N2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[5-cyclohexyl-1-(4-nitrophenyl)-2-oxo-3-(1-phenylethyl)-1,3,4-benzotriazepin-7-yl]acetamide?
The InChIKey is SSJFKWLULVJQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-20(22-9-5-3-6-10-22)34-30(37)33(25-14-16-26(17-15-25)35(38)39)28-18-13-24(31-21(2)36)19-27(28)29(32-34)23-11-7-4-8-12-23/h3,5-6,9-10,13-20,23H,4,7-8,11-12H2,1-2H3,(H,31,36).
What are the key properties of N-[5-cyclohexyl-1-(4-nitrophenyl)-2-oxo-3-(1-phenylethyl)-1,3,4-benzotriazepin-7-yl]acetamide?
N-[5-cyclohexyl-1-(4-nitrophenyl)-2-oxo-3-(1-phenylethyl)-1,3,4-benzotriazepin-7-yl]acetamide has a molecular weight of 525.61 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyclohexyl-1-(4-nitrophenyl)-2-oxo-3-(1-phenylethyl)-1,3,4-benzotriazepin-7-yl]acetamide is sourced from PubChem (CID 69388837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).