[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone

C21H21N3O3 — CID 96581220

IUPAC[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)[C@H]1CCCN(C(=O)C2=Cc3ccccc3OC=C2)C1
InChIInChI=1S/C21H21N3O3/c1-23-11-9-22-20(23)19(25)17-6-4-10-24(14-17)21(26)16-8-12-27-18-7-3-2-5-15(18)13-16/h2-3,5,7-9,11-13,17H,4,6,10,14H2,1H3/t17-/m0/s1
InChIKeyMOCMJWKVCYSRCJ-KRWDZBQOSA-N
MW363.42 g/mol
LogP2.83
Rot. Bonds3

About [(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone

[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone (PubChem CID 96581220) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
PubChem CID96581220
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)[C@H]1CCCN(C(=O)C2=Cc3ccccc3OC=C2)C1
InChIInChI=1S/C21H21N3O3/c1-23-11-9-22-20(23)19(25)17-6-4-10-24(14-17)21(26)16-8-12-27-18-7-3-2-5-15(18)13-16/h2-3,5,7-9,11-13,17H,4,6,10,14H2,1H3/t17-/m0/s1
InChIKeyMOCMJWKVCYSRCJ-KRWDZBQOSA-N
XLogP2.83
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-methylimidazol-2-yl)-[1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methanone
CID 70723610
1-benzoxepin-4-yl-[3-(4-fluoroanilino)piperidin-1-yl]methanone
CID 56911727
[1-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 70786688
[1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 70786107
[1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 70742832
(1-methylimidazol-2-yl)-[1-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]methanone
CID 70723597
(1-methylimidazol-2-yl)-[(3S)-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]methanone
CID 96578185
1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 72888569
[1-[1-(2-cyclohexylethyl)triazole-4-carbonyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 45171696
(1-methylimidazol-2-yl)-[1-(2-phenylethyl)piperidin-3-yl]methanone
CID 171914388
(3R)-N-(cyclohexylmethyl)-3-(1-methylimidazole-2-carbonyl)piperidine-1-carboxamide
CID 126453049
9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56889340

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone (CID 96581220) is [(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone is Cn1ccnc1C(=O)[C@H]1CCCN(C(=O)C2=Cc3ccccc3OC=C2)C1.
What is the InChIKey of [(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is MOCMJWKVCYSRCJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-23-11-9-22-20(23)19(25)17-6-4-10-24(14-17)21(26)16-8-12-27-18-7-3-2-5-15(18)13-16/h2-3,5,7-9,11-13,17H,4,6,10,14H2,1H3/t17-/m0/s1.
What are the key properties of [(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone?
[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 363.42 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 96581220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).