(3-chlorophenyl)-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone

C29H31ClN2O3 — CID 134795596

IUPAC(3-chlorophenyl)-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
SMILESCCOc1ccccc1CN1CCC2(CCN(C(=O)c3cccc(Cl)c3)CC2)Oc2ccccc21
InChIInChI=1S/C29H31ClN2O3/c1-2-34-26-12-5-3-8-23(26)21-32-19-16-29(35-27-13-6-4-11-25(27)32)14-17-31(18-15-29)28(33)22-9-7-10-24(30)20-22/h3-13,20H,2,14-19,21H2,1H3
InChIKeyXIQCHUPCCYYXAL-UHFFFAOYSA-N
MW491.03 g/mol
LogP6.20
Rot. Bonds5

About (3-chlorophenyl)-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone

(3-chlorophenyl)-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone (PubChem CID 134795596) has the molecular formula C29H31ClN2O3 and a molecular weight of 491.03 g/mol. Its IUPAC name is (3-chlorophenyl)-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
PubChem CID134795596
Molecular FormulaC29H31ClN2O3
Molecular Weight491.03 g/mol
Exact Mass490.20
IUPAC Name(3-chlorophenyl)-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
SMILESCCOc1ccccc1CN1CCC2(CCN(C(=O)c3cccc(Cl)c3)CC2)Oc2ccccc21
InChIInChI=1S/C29H31ClN2O3/c1-2-34-26-12-5-3-8-23(26)21-32-19-16-29(35-27-13-6-4-11-25(27)32)14-17-31(18-15-29)28(33)22-9-7-10-24(30)20-22/h3-13,20H,2,14-19,21H2,1H3
InChIKeyXIQCHUPCCYYXAL-UHFFFAOYSA-N
XLogP6.20
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxyphenyl)-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)methanone
CID 134792975
(3,4-diethoxyphenyl)-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylmethanone
CID 90565605
(2-chloro-4-pyridinyl)-[9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 11281781
(4-methylphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
CID 134795042
(3-chlorophenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 2927115
N-[2-[5-[(2,5-difluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide
CID 50899811
1-(3-chlorobenzoyl)-4-ethylpiperidine-4-carboxylic acid
CID 63124878
[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 33141139
1-[4-[9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]ethanone
CID 11235882
(3-chlorophenyl)-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methanone
CID 111456862
8-(3-chlorobenzoyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 97449792
N-[2-[5-[(3-fluoro-2-methylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide
CID 50899809

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone (CID 134795596) is (3-chlorophenyl)-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone is CCOc1ccccc1CN1CCC2(CCN(C(=O)c3cccc(Cl)c3)CC2)Oc2ccccc21.
What is the InChIKey of (3-chlorophenyl)-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
The InChIKey is XIQCHUPCCYYXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O3/c1-2-34-26-12-5-3-8-23(26)21-32-19-16-29(35-27-13-6-4-11-25(27)32)14-17-31(18-15-29)28(33)22-9-7-10-24(30)20-22/h3-13,20H,2,14-19,21H2,1H3.
What are the key properties of (3-chlorophenyl)-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
(3-chlorophenyl)-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone has a molecular weight of 491.03 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 134795596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).