5-benzoyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C32H26ClN3O5 — CID 73130224

IUPAC5-benzoyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2C(=Nc3ccccc3N(C(=O)c3ccccc3)C2c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1
InChIInChI=1S/C32H26ClN3O5/c1-32(2)17-24-29(26(37)18-32)30(28-15-14-27(41-28)21-13-12-20(36(39)40)16-22(21)33)35(25-11-7-6-10-23(25)34-24)31(38)19-8-4-3-5-9-19/h3-16,29-30H,17-18H2,1-2H3
InChIKeyRRBLIYUECHZSCX-UHFFFAOYSA-N
MW568.03 g/mol
LogP7.99
Rot. Bonds4

About 5-benzoyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-benzoyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 73130224) has the molecular formula C32H26ClN3O5 and a molecular weight of 568.03 g/mol. Its IUPAC name is 5-benzoyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-benzoyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID73130224
Molecular FormulaC32H26ClN3O5
Molecular Weight568.03 g/mol
Exact Mass567.16
IUPAC Name5-benzoyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2C(=Nc3ccccc3N(C(=O)c3ccccc3)C2c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1
InChIInChI=1S/C32H26ClN3O5/c1-32(2)17-24-29(26(37)18-32)30(28-15-14-27(41-28)21-13-12-20(36(39)40)16-22(21)33)35(25-11-7-6-10-23(25)34-24)31(38)19-8-4-3-5-9-19/h3-16,29-30H,17-18H2,1-2H3
InChIKeyRRBLIYUECHZSCX-UHFFFAOYSA-N
XLogP7.99
TPSA106.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.03
LogP ≤ 57.99
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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Related Compounds

1-[6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6416316
5-acetyl-9,9-dimethyl-6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2879215
7-acetyl-3-butylsulfanyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056161
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
CID 17274097
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 7368852
(6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6984892
(3R,3aS,6aR)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100824532
methyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651789
2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate
CID 6968010
5-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857137
5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 4515954
methyl 7-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2978023

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-benzoyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 73130224) is 5-benzoyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-benzoyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-benzoyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2C(=Nc3ccccc3N(C(=O)c3ccccc3)C2c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1.
What is the InChIKey of 5-benzoyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is RRBLIYUECHZSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN3O5/c1-32(2)17-24-29(26(37)18-32)30(28-15-14-27(41-28)21-13-12-20(36(39)40)16-22(21)33)35(25-11-7-6-10-23(25)34-24)31(38)19-8-4-3-5-9-19/h3-16,29-30H,17-18H2,1-2H3.
What are the key properties of 5-benzoyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-benzoyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 568.03 g/mol, XLogP of 7.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 73130224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).