(3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide

C20H25FN2O3 — CID 97259669

IUPAC(3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide
SMILESO=C(N[C@@H]1CCCOc2cc(F)ccc21)[C@@H]1CCCN(C(=O)C2CC2)C1
InChIInChI=1S/C20H25FN2O3/c21-15-7-8-16-17(4-2-10-26-18(16)11-15)22-19(24)14-3-1-9-23(12-14)20(25)13-5-6-13/h7-8,11,13-14,17H,1-6,9-10,12H2,(H,22,24)/t14-,17-/m1/s1
InChIKeyJJZVZEZZBGMOCE-RHSMWYFYSA-N
MW360.43 g/mol
LogP2.80
Rot. Bonds3

About (3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide

(3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide (PubChem CID 97259669) has the molecular formula C20H25FN2O3 and a molecular weight of 360.43 g/mol. Its IUPAC name is (3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide
PubChem CID97259669
Molecular FormulaC20H25FN2O3
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name(3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide
SMILESO=C(N[C@@H]1CCCOc2cc(F)ccc21)[C@@H]1CCCN(C(=O)C2CC2)C1
InChIInChI=1S/C20H25FN2O3/c21-15-7-8-16-17(4-2-10-26-18(16)11-15)22-19(24)14-3-1-9-23(12-14)20(25)13-5-6-13/h7-8,11,13-14,17H,1-6,9-10,12H2,(H,22,24)/t14-,17-/m1/s1
InChIKeyJJZVZEZZBGMOCE-RHSMWYFYSA-N
XLogP2.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide with MolForge

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Related Compounds

(2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide
CID 120641361
1-(cyclopropanecarbonyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide
CID 51103447
1-(cyclopropanecarbonyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
CID 45236502
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)cyclohexanecarboxamide
CID 110751256
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)cyclohexanecarboxamide
CID 110471677
4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide
CID 94578869
(3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide
CID 94486404
4,4-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 120955480
N-[4-(3-fluorophenyl)phenyl]-1-(oxane-4-carbonyl)piperidine-3-carboxamide
CID 45212597
(3R)-1-(2,2-dimethylpropanoyl)-N-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxamide
CID 94818124
(3S)-1-(cyclopentanecarbonyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
CID 42567058
1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide
CID 94538673

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide (CID 97259669) is (3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide is O=C(N[C@@H]1CCCOc2cc(F)ccc21)[C@@H]1CCCN(C(=O)C2CC2)C1.
What is the InChIKey of (3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide?
The InChIKey is JJZVZEZZBGMOCE-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H25FN2O3/c21-15-7-8-16-17(4-2-10-26-18(16)11-15)22-19(24)14-3-1-9-23(12-14)20(25)13-5-6-13/h7-8,11,13-14,17H,1-6,9-10,12H2,(H,22,24)/t14-,17-/m1/s1.
What are the key properties of (3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide?
(3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide has a molecular weight of 360.43 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide is sourced from PubChem (CID 97259669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).