4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide

C20H26FN3O3 — CID 94578869

IUPAC4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide
SMILESO=C(NC1CC1)C1CCN(C(=O)N[C@H]2CCCOc3ccc(F)cc32)CC1
InChIInChI=1S/C20H26FN3O3/c21-14-3-6-18-16(12-14)17(2-1-11-27-18)23-20(26)24-9-7-13(8-10-24)19(25)22-15-4-5-15/h3,6,12-13,15,17H,1-2,4-5,7-11H2,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyJFLOSZCBEMOOFR-KRWDZBQOSA-N
MW375.44 g/mol
LogP2.74
Rot. Bonds3

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

4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide (PubChem CID 94578869) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is 4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide
PubChem CID94578869
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Name4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide
SMILESO=C(NC1CC1)C1CCN(C(=O)N[C@H]2CCCOc3ccc(F)cc32)CC1
InChIInChI=1S/C20H26FN3O3/c21-14-3-6-18-16(12-14)17(2-1-11-27-18)23-20(26)24-9-7-13(8-10-24)19(25)22-15-4-5-15/h3,6,12-13,15,17H,1-2,4-5,7-11H2,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyJFLOSZCBEMOOFR-KRWDZBQOSA-N
XLogP2.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 166188850
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)cyclohexanecarboxamide
CID 110751256
1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide
CID 94538673
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 167892250
(3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide
CID 94486404
1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea
CID 71887422
(E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide
CID 110477991
N-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)cyclopentanecarboxamide
CID 110475821
2-amino-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480639
(3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide
CID 97259669
7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43511971
1-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-N-cyclopropylpiperidine-1,4-dicarboxamide
CID 75404574

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide?
The IUPAC name of 4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide (CID 94578869) is 4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide.
What is the SMILES notation for 4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide?
The canonical SMILES for 4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide is O=C(NC1CC1)C1CCN(C(=O)N[C@H]2CCCOc3ccc(F)cc32)CC1.
What is the InChIKey of 4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide?
The InChIKey is JFLOSZCBEMOOFR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26FN3O3/c21-14-3-6-18-16(12-14)17(2-1-11-27-18)23-20(26)24-9-7-13(8-10-24)19(25)22-15-4-5-15/h3,6,12-13,15,17H,1-2,4-5,7-11H2,(H,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of 4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide?
4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide has a molecular weight of 375.44 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide is sourced from PubChem (CID 94578869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).