4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide

C20H20ClN3O4 — CID 133435711

IUPAC4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide
SMILESO=C(NC1CC1)c1ccc(NC2CCCOc3cc(Cl)ccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20ClN3O4/c21-13-4-7-15-16(2-1-9-28-19(15)11-13)23-17-8-3-12(10-18(17)24(26)27)20(25)22-14-5-6-14/h3-4,7-8,10-11,14,16,23H,1-2,5-6,9H2,(H,22,25)
InChIKeyZFIYPEQYUBYRBV-UHFFFAOYSA-N
MW401.85 g/mol
LogP4.47
Rot. Bonds5

About 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide

4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide (PubChem CID 133435711) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide
PubChem CID133435711
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide
SMILESO=C(NC1CC1)c1ccc(NC2CCCOc3cc(Cl)ccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20ClN3O4/c21-13-4-7-15-16(2-1-9-28-19(15)11-13)23-17-8-3-12(10-18(17)24(26)27)20(25)22-14-5-6-14/h3-4,7-8,10-11,14,16,23H,1-2,5-6,9H2,(H,22,25)
InChIKeyZFIYPEQYUBYRBV-UHFFFAOYSA-N
XLogP4.47
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.47
H-Bond Donors ≤ 52
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'}

Analyze 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide with MolForge

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Related Compounds

N-cyclopropyl-4-(2,3-dihydro-1H-inden-1-ylamino)-3-nitrobenzamide
CID 51301435
N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide
CID 133286961
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide
CID 51300912
8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 133435753
1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone
CID 40677129
4-(cyclopropylamino)-N-(2,5-dichlorophenyl)-3-nitrobenzamide
CID 55335047
4-chloro-N-cyclobutyl-3-nitrobenzamide
CID 62415356
N-cyclopropyl-4-(3-hydroxyanilino)-3-nitrobenzamide
CID 84819035
N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide
CID 47983492
4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide
CID 9165629
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173

Frequently Asked Questions

What is the IUPAC name of 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide?
The IUPAC name of 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide (CID 133435711) is 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide.
What is the SMILES notation for 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide?
The canonical SMILES for 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide is O=C(NC1CC1)c1ccc(NC2CCCOc3cc(Cl)ccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide?
The InChIKey is ZFIYPEQYUBYRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c21-13-4-7-15-16(2-1-9-28-19(15)11-13)23-17-8-3-12(10-18(17)24(26)27)20(25)22-14-5-6-14/h3-4,7-8,10-11,14,16,23H,1-2,5-6,9H2,(H,22,25).
What are the key properties of 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide?
4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide has a molecular weight of 401.85 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide is sourced from PubChem (CID 133435711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).