1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide

C21H23ClFN3O2 — CID 94538673

IUPAC1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide
SMILESO=C(N[C@H]1CCCOc2ccc(F)cc21)C1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C21H23ClFN3O2/c22-15-3-6-20(24-13-15)26-9-7-14(8-10-26)21(27)25-18-2-1-11-28-19-5-4-16(23)12-17(18)19/h3-6,12-14,18H,1-2,7-11H2,(H,25,27)/t18-/m0/s1
InChIKeyGCMXIPTUPVMMES-SFHVURJKSA-N
MW403.89 g/mol
LogP4.12
Rot. Bonds3

About 1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide

1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide (PubChem CID 94538673) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide
PubChem CID94538673
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Name1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide
SMILESO=C(N[C@H]1CCCOc2ccc(F)cc21)C1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C21H23ClFN3O2/c22-15-3-6-20(24-13-15)26-9-7-14(8-10-26)21(27)25-18-2-1-11-28-19-5-4-16(23)12-17(18)19/h3-6,12-14,18H,1-2,7-11H2,(H,25,27)/t18-/m0/s1
InChIKeyGCMXIPTUPVMMES-SFHVURJKSA-N
XLogP4.12
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide with MolForge

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Related Compounds

4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide
CID 94578869
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)cyclohexanecarboxamide
CID 110751256
(3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide
CID 94486404
1-(5-cyano-2-pyridinyl)-N-(3,4-dihydro-2H-chromen-4-yl)piperidine-4-carboxamide
CID 16600536
N-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)cyclopentanecarboxamide
CID 110475821
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 75405558
1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea
CID 71887422
1-(5-chloro-2-pyridinyl)piperidine-4-carboxylic acid
CID 16787048
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide
CID 94197661
(3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide
CID 97259669
(E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide
CID 110477991
1-[(6-chloropyridazin-3-yl)amino]-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 56798680

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide (CID 94538673) is 1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide is O=C(N[C@H]1CCCOc2ccc(F)cc21)C1CCN(c2ccc(Cl)cn2)CC1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide?
The InChIKey is GCMXIPTUPVMMES-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c22-15-3-6-20(24-13-15)26-9-7-14(8-10-26)21(27)25-18-2-1-11-28-19-5-4-16(23)12-17(18)19/h3-6,12-14,18H,1-2,7-11H2,(H,25,27)/t18-/m0/s1.
What are the key properties of 1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide?
1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide has a molecular weight of 403.89 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 94538673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).