N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide

C19H23ClN4O2 — CID 166199345

IUPACN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide
SMILESO=C(NC1CCCOc2cc(Cl)ccc21)N1CCC(c2cn[nH]c2)CC1
InChIInChI=1S/C19H23ClN4O2/c20-15-3-4-16-17(2-1-9-26-18(16)10-15)23-19(25)24-7-5-13(6-8-24)14-11-21-22-12-14/h3-4,10-13,17H,1-2,5-9H2,(H,21,22)(H,23,25)
InChIKeyNEWHQMICFOMKPQ-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.87
Rot. Bonds2

About N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide

N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide (PubChem CID 166199345) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide
PubChem CID166199345
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC NameN-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide
SMILESO=C(NC1CCCOc2cc(Cl)ccc21)N1CCC(c2cn[nH]c2)CC1
InChIInChI=1S/C19H23ClN4O2/c20-15-3-4-16-17(2-1-9-26-18(16)10-15)23-19(25)24-7-5-13(6-8-24)14-11-21-22-12-14/h3-4,10-13,17H,1-2,5-9H2,(H,21,22)(H,23,25)
InChIKeyNEWHQMICFOMKPQ-UHFFFAOYSA-N
XLogP3.87
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 75444696
(2R)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 99777080
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide
CID 120705764
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide
CID 119043274
2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 120552677
6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridazine-3-carboxamide
CID 133435707
5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid
CID 129401785
[6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 133435732
2,3-dihydro-1,4-benzoxazin-4-yl-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 54583349
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 166188850
3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride
CID 120874099
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide
CID 166316760

Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide?
The IUPAC name of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide (CID 166199345) is N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide?
The canonical SMILES for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide is O=C(NC1CCCOc2cc(Cl)ccc21)N1CCC(c2cn[nH]c2)CC1.
What is the InChIKey of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide?
The InChIKey is NEWHQMICFOMKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c20-15-3-4-16-17(2-1-9-26-18(16)10-15)23-19(25)24-7-5-13(6-8-24)14-11-21-22-12-14/h3-4,10-13,17H,1-2,5-9H2,(H,21,22)(H,23,25).
What are the key properties of N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide?
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide has a molecular weight of 374.87 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 166199345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).