(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine

C28H26N4O3 — CID 134309534

IUPAC(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESCC1CC(C)(c2ccc3c(c2)C(c2ccccc2[N+](=O)[O-])=N[C@@H](C)c2c(-c4ccco4)ncn2-3)C1
InChIInChI=1S/C28H26N4O3/c1-17-14-28(3,15-17)19-10-11-22-21(13-19)25(20-7-4-5-8-23(20)32(33)34)30-18(2)27-26(29-16-31(22)27)24-9-6-12-35-24/h4-13,16-18H,14-15H2,1-3H3/t17?,18-,28?/m0/s1
InChIKeyYBNLKZMLRRXIDX-PBRZOGGKSA-N
MW466.54 g/mol
LogP6.64
Rot. Bonds4

About (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine

(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 134309534) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
PubChem CID134309534
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESCC1CC(C)(c2ccc3c(c2)C(c2ccccc2[N+](=O)[O-])=N[C@@H](C)c2c(-c4ccco4)ncn2-3)C1
InChIInChI=1S/C28H26N4O3/c1-17-14-28(3,15-17)19-10-11-22-21(13-19)25(20-7-4-5-8-23(20)32(33)34)30-18(2)27-26(29-16-31(22)27)24-9-6-12-35-24/h4-13,16-18H,14-15H2,1-3H3/t17?,18-,28?/m0/s1
InChIKeyYBNLKZMLRRXIDX-PBRZOGGKSA-N
XLogP6.64
TPSA86.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
The IUPAC name of (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 134309534) is (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine is CC1CC(C)(c2ccc3c(c2)C(c2ccccc2[N+](=O)[O-])=N[C@@H](C)c2c(-c4ccco4)ncn2-3)C1.
What is the InChIKey of (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
The InChIKey is YBNLKZMLRRXIDX-PBRZOGGKSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-17-14-28(3,15-17)19-10-11-22-21(13-19)25(20-7-4-5-8-23(20)32(33)34)30-18(2)27-26(29-16-31(22)27)24-9-6-12-35-24/h4-13,16-18H,14-15H2,1-3H3/t17?,18-,28?/m0/s1.
What are the key properties of (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 466.54 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 134309534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).