N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-1-benzoxepine-4-carboxamide

C21H20N2O3 — CID 91771820

IUPACN-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-1-benzoxepine-4-carboxamide
SMILESO=C(NC(c1ccccn1)C1CC(O)C1)C1=Cc2ccccc2OC=C1
InChIInChI=1S/C21H20N2O3/c24-17-12-16(13-17)20(18-6-3-4-9-22-18)23-21(25)15-8-10-26-19-7-2-1-5-14(19)11-15/h1-11,16-17,20,24H,12-13H2,(H,23,25)
InChIKeyCYQVHRJCMPNPGR-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.00
Rot. Bonds4

About N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-1-benzoxepine-4-carboxamide

N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-1-benzoxepine-4-carboxamide (PubChem CID 91771820) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-1-benzoxepine-4-carboxamide
PubChem CID91771820
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC NameN-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-1-benzoxepine-4-carboxamide
SMILESO=C(NC(c1ccccn1)C1CC(O)C1)C1=Cc2ccccc2OC=C1
InChIInChI=1S/C21H20N2O3/c24-17-12-16(13-17)20(18-6-3-4-9-22-18)23-21(25)15-8-10-26-19-7-2-1-5-14(19)11-15/h1-11,16-17,20,24H,12-13H2,(H,23,25)
InChIKeyCYQVHRJCMPNPGR-UHFFFAOYSA-N
XLogP3.00
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 91792638
N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-3,4-dimethylbenzamide
CID 91773593
N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]quinoline-2-carboxamide
CID 91787622
3-(dimethylamino)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]benzamide
CID 91794811
3-amino-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-1,2-thiazole-4-carboxamide
CID 91787083
N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
CID 91780244
N-cyclohexyl-1-benzoxepine-4-carboxamide
CID 16648766
N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-2-(triazol-2-yl)acetamide
CID 91782416
5-ethyl-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-1H-pyrazole-4-carboxamide
CID 91768711
N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-2,3-dimethoxybenzamide
CID 91789954
N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide
CID 91788788
N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]tetrazolo[1,5-a]pyridine-7-carboxamide
CID 91759644

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-1-benzoxepine-4-carboxamide (CID 91771820) is N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-1-benzoxepine-4-carboxamide is O=C(NC(c1ccccn1)C1CC(O)C1)C1=Cc2ccccc2OC=C1.
What is the InChIKey of N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-1-benzoxepine-4-carboxamide?
The InChIKey is CYQVHRJCMPNPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-17-12-16(13-17)20(18-6-3-4-9-22-18)23-21(25)15-8-10-26-19-7-2-1-5-14(19)11-15/h1-11,16-17,20,24H,12-13H2,(H,23,25).
What are the key properties of N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-1-benzoxepine-4-carboxamide?
N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-1-benzoxepine-4-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 91771820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).