(4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone

C26H29N3O2 — CID 3239471

IUPAC(4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCCC2)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H29N3O2/c30-26(24-22-14-8-3-9-15-23(22)31-27-24)29-18-16-28(17-19-29)25(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-2,4-7,10-13,25H,3,8-9,14-19H2
InChIKeyCKBQOVVAYPLDCX-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.49
Rot. Bonds4

About (4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone

(4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone (PubChem CID 3239471) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
PubChem CID3239471
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name(4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
SMILESO=C(c1noc2c1CCCCC2)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H29N3O2/c30-26(24-22-14-8-3-9-15-23(22)31-27-24)29-18-16-28(17-19-29)25(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-2,4-7,10-13,25H,3,8-9,14-19H2
InChIKeyCKBQOVVAYPLDCX-UHFFFAOYSA-N
XLogP4.49
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone with MolForge

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Related Compounds

[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122335027
4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157281554
(2S)-N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42499142
4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 163346701
(2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic acid
CID 97310654
N-[[4-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide
CID 166418852
2-(4-benzhydrylpiperazine-1-carbonyl)pyridine-3-carboxylic acid
CID 53270719
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24947641
N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 59160033
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone (CID 3239471) is (4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone is O=C(c1noc2c1CCCCC2)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone?
The InChIKey is CKBQOVVAYPLDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c30-26(24-22-14-8-3-9-15-23(22)31-27-24)29-18-16-28(17-19-29)25(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-2,4-7,10-13,25H,3,8-9,14-19H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone?
(4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone has a molecular weight of 415.54 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone is sourced from PubChem (CID 3239471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).