N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-(methylamino)-5-nitrobenzamide

C18H18FN3O4 — CID 94538703

IUPACN-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-(methylamino)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1CCCOc2ccc(F)cc21
InChIInChI=1S/C18H18FN3O4/c1-20-15-6-5-12(22(24)25)10-14(15)18(23)21-16-3-2-8-26-17-7-4-11(19)9-13(16)17/h4-7,9-10,16,20H,2-3,8H2,1H3,(H,21,23)/t16-/m1/s1
InChIKeyZKJOLXGYTFZMRE-MRXNPFEDSA-N
MW359.36 g/mol
LogP3.42
Rot. Bonds4

About N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-(methylamino)-5-nitrobenzamide

N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-(methylamino)-5-nitrobenzamide (PubChem CID 94538703) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-(methylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-(methylamino)-5-nitrobenzamide
PubChem CID94538703
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC NameN-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-(methylamino)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1CCCOc2ccc(F)cc21
InChIInChI=1S/C18H18FN3O4/c1-20-15-6-5-12(22(24)25)10-14(15)18(23)21-16-3-2-8-26-17-7-4-11(19)9-13(16)17/h4-7,9-10,16,20H,2-3,8H2,1H3,(H,21,23)/t16-/m1/s1
InChIKeyZKJOLXGYTFZMRE-MRXNPFEDSA-N
XLogP3.42
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.42
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 N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-(methylamino)-5-nitrobenzamide with MolForge

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Related Compounds

5-fluoro-2-nitro-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]benzamide
CID 95305345
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95976843
2-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-nitrobenzamide
CID 108742234
7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43511971
N-(4-hydroxycyclohexyl)-2-(methylamino)-5-nitrobenzamide
CID 60656170
6-fluoro-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 133295812
N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide
CID 18115291
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide
CID 94197661
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 155945827
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 31361844
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 71937648
N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 95163784

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-(methylamino)-5-nitrobenzamide?
The IUPAC name of N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-(methylamino)-5-nitrobenzamide (CID 94538703) is N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-(methylamino)-5-nitrobenzamide.
What is the SMILES notation for N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-(methylamino)-5-nitrobenzamide?
The canonical SMILES for N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-(methylamino)-5-nitrobenzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1CCCOc2ccc(F)cc21.
What is the InChIKey of N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-(methylamino)-5-nitrobenzamide?
The InChIKey is ZKJOLXGYTFZMRE-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18FN3O4/c1-20-15-6-5-12(22(24)25)10-14(15)18(23)21-16-3-2-8-26-17-7-4-11(19)9-13(16)17/h4-7,9-10,16,20H,2-3,8H2,1H3,(H,21,23)/t16-/m1/s1.
What are the key properties of N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-(methylamino)-5-nitrobenzamide?
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-(methylamino)-5-nitrobenzamide has a molecular weight of 359.36 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-(methylamino)-5-nitrobenzamide is sourced from PubChem (CID 94538703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).