3-[[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl-methylamino]methyl]benzamide

C20H22FN3O3 — CID 94578867

IUPAC3-[[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl-methylamino]methyl]benzamide
SMILESCN(Cc1cccc(C(N)=O)c1)C(=O)N[C@H]1CCCOc2ccc(F)cc21
InChIInChI=1S/C20H22FN3O3/c1-24(12-13-4-2-5-14(10-13)19(22)25)20(26)23-17-6-3-9-27-18-8-7-15(21)11-16(17)18/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3,(H2,22,25)(H,23,26)/t17-/m0/s1
InChIKeyIRGGBZJEYQEPCI-KRWDZBQOSA-N
MW371.41 g/mol
LogP2.98
Rot. Bonds4

About 3-[[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl-methylamino]methyl]benzamide

3-[[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl-methylamino]methyl]benzamide (PubChem CID 94578867) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 3-[[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl-methylamino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl-methylamino]methyl]benzamide
PubChem CID94578867
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name3-[[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl-methylamino]methyl]benzamide
SMILESCN(Cc1cccc(C(N)=O)c1)C(=O)N[C@H]1CCCOc2ccc(F)cc21
InChIInChI=1S/C20H22FN3O3/c1-24(12-13-4-2-5-14(10-13)19(22)25)20(26)23-17-6-3-9-27-18-8-7-15(21)11-16(17)18/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3,(H2,22,25)(H,23,26)/t17-/m0/s1
InChIKeyIRGGBZJEYQEPCI-KRWDZBQOSA-N
XLogP2.98
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl-methylamino]methyl]benzamide with MolForge

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Related Compounds

2-amino-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480639
(E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide
CID 110477991
7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43511971
benzyl N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 110751299
3-[[[3-(4-fluorophenyl)-2-methylprop-2-enoyl]-methylamino]methyl]benzamide
CID 71862224
2-(1,3-dioxoisoindol-2-yl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 94486393
2-(3-chlorophenyl)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-hydroxybutanamide
CID 167946105
1-benzyl-3-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)urea
CID 110750884
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide
CID 94197661
1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea
CID 71887422
4-(dimethylamino)-N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 110750983
1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(1-phenylethyl)thiourea
CID 71937887

Frequently Asked Questions

What is the IUPAC name of 3-[[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl-methylamino]methyl]benzamide?
The IUPAC name of 3-[[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl-methylamino]methyl]benzamide (CID 94578867) is 3-[[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl-methylamino]methyl]benzamide.
What is the SMILES notation for 3-[[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl-methylamino]methyl]benzamide?
The canonical SMILES for 3-[[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl-methylamino]methyl]benzamide is CN(Cc1cccc(C(N)=O)c1)C(=O)N[C@H]1CCCOc2ccc(F)cc21.
What is the InChIKey of 3-[[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl-methylamino]methyl]benzamide?
The InChIKey is IRGGBZJEYQEPCI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-24(12-13-4-2-5-14(10-13)19(22)25)20(26)23-17-6-3-9-27-18-8-7-15(21)11-16(17)18/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3,(H2,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of 3-[[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl-methylamino]methyl]benzamide?
3-[[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl-methylamino]methyl]benzamide has a molecular weight of 371.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl-methylamino]methyl]benzamide is sourced from PubChem (CID 94578867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).