[4,5-dimethyl-2-[6-(4-nitrobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carbonyl]imidazol-1-yl] thiohypofluorite

C25H19FN4O5S — CID 153352465

IUPAC[4,5-dimethyl-2-[6-(4-nitrobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carbonyl]imidazol-1-yl] thiohypofluorite
SMILESCc1nc(C(=O)c2cc3c(o2)-c2ccccc2N(C(=O)c2ccc([N+](=O)[O-])cc2)CC3)n(SF)c1C
InChIInChI=1S/C25H19FN4O5S/c1-14-15(2)29(36-26)24(27-14)22(31)21-13-17-11-12-28(20-6-4-3-5-19(20)23(17)35-21)25(32)16-7-9-18(10-8-16)30(33)34/h3-10,13H,11-12H2,1-2H3
InChIKeyHFSJCADNFJGFFI-UHFFFAOYSA-N
MW506.52 g/mol
LogP5.48
Rot. Bonds5

About [4,5-dimethyl-2-[6-(4-nitrobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carbonyl]imidazol-1-yl] thiohypofluorite

[4,5-dimethyl-2-[6-(4-nitrobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carbonyl]imidazol-1-yl] thiohypofluorite (PubChem CID 153352465) has the molecular formula C25H19FN4O5S and a molecular weight of 506.52 g/mol. Its IUPAC name is [4,5-dimethyl-2-[6-(4-nitrobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carbonyl]imidazol-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[4,5-dimethyl-2-[6-(4-nitrobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carbonyl]imidazol-1-yl] thiohypofluorite
PubChem CID153352465
Molecular FormulaC25H19FN4O5S
Molecular Weight506.52 g/mol
Exact Mass506.11
IUPAC Name[4,5-dimethyl-2-[6-(4-nitrobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carbonyl]imidazol-1-yl] thiohypofluorite
SMILESCc1nc(C(=O)c2cc3c(o2)-c2ccccc2N(C(=O)c2ccc([N+](=O)[O-])cc2)CC3)n(SF)c1C
InChIInChI=1S/C25H19FN4O5S/c1-14-15(2)29(36-26)24(27-14)22(31)21-13-17-11-12-28(20-6-4-3-5-19(20)23(17)35-21)25(32)16-7-9-18(10-8-16)30(33)34/h3-10,13H,11-12H2,1-2H3
InChIKeyHFSJCADNFJGFFI-UHFFFAOYSA-N
XLogP5.48
TPSA111.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
CID 130187500
(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone
CID 139315410
ethyl 6-(4-aminobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxylate
CID 137389187
(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 51711520
(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241
(2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
CID 154574511
5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid
CID 155205012
methyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 137391491
2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
CID 159730946
(4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone
CID 22405064
[4-(diethylaminomethyl)phenyl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 55645791
4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)-2-methylbenzonitrile
CID 25179154

Frequently Asked Questions

What is the IUPAC name of [4,5-dimethyl-2-[6-(4-nitrobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carbonyl]imidazol-1-yl] thiohypofluorite?
The IUPAC name of [4,5-dimethyl-2-[6-(4-nitrobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carbonyl]imidazol-1-yl] thiohypofluorite (CID 153352465) is [4,5-dimethyl-2-[6-(4-nitrobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carbonyl]imidazol-1-yl] thiohypofluorite.
What is the SMILES notation for [4,5-dimethyl-2-[6-(4-nitrobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carbonyl]imidazol-1-yl] thiohypofluorite?
The canonical SMILES for [4,5-dimethyl-2-[6-(4-nitrobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carbonyl]imidazol-1-yl] thiohypofluorite is Cc1nc(C(=O)c2cc3c(o2)-c2ccccc2N(C(=O)c2ccc([N+](=O)[O-])cc2)CC3)n(SF)c1C.
What is the InChIKey of [4,5-dimethyl-2-[6-(4-nitrobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carbonyl]imidazol-1-yl] thiohypofluorite?
The InChIKey is HFSJCADNFJGFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O5S/c1-14-15(2)29(36-26)24(27-14)22(31)21-13-17-11-12-28(20-6-4-3-5-19(20)23(17)35-21)25(32)16-7-9-18(10-8-16)30(33)34/h3-10,13H,11-12H2,1-2H3.
What are the key properties of [4,5-dimethyl-2-[6-(4-nitrobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carbonyl]imidazol-1-yl] thiohypofluorite?
[4,5-dimethyl-2-[6-(4-nitrobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carbonyl]imidazol-1-yl] thiohypofluorite has a molecular weight of 506.52 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dimethyl-2-[6-(4-nitrobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carbonyl]imidazol-1-yl] thiohypofluorite is sourced from PubChem (CID 153352465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).