4-[5-[(4-phenoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-cycloheptane]-1'-yl]-1-propan-2-yliminobutan-2-one

C35H42N2O3 — CID 123356639

IUPAC4-[5-[(4-phenoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-cycloheptane]-1'-yl]-1-propan-2-yliminobutan-2-one
SMILESCC(C)/N=C/C(=O)CCC1CCCC2(CC1)CCN(Cc1ccc(Oc3ccccc3)cc1)c1ccccc1O2
InChIInChI=1S/C35H42N2O3/c1-27(2)36-25-30(38)17-14-28-9-8-21-35(22-20-28)23-24-37(33-12-6-7-13-34(33)40-35)26-29-15-18-32(19-16-29)39-31-10-4-3-5-11-31/h3-7,10-13,15-16,18-19,25,27-28H,8-9,14,17,20-24,26H2,1-2H3/b36-25+
InChIKeyBRNCPYRIOKGYLD-YRRMYEEHSA-N
MW538.73 g/mol
LogP8.42
Rot. Bonds9

About 4-[5-[(4-phenoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-cycloheptane]-1'-yl]-1-propan-2-yliminobutan-2-one

4-[5-[(4-phenoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-cycloheptane]-1'-yl]-1-propan-2-yliminobutan-2-one (PubChem CID 123356639) has the molecular formula C35H42N2O3 and a molecular weight of 538.73 g/mol. Its IUPAC name is 4-[5-[(4-phenoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-cycloheptane]-1'-yl]-1-propan-2-yliminobutan-2-one.

Molecular Properties

Compound Name4-[5-[(4-phenoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-cycloheptane]-1'-yl]-1-propan-2-yliminobutan-2-one
PubChem CID123356639
Molecular FormulaC35H42N2O3
Molecular Weight538.73 g/mol
Exact Mass538.32
IUPAC Name4-[5-[(4-phenoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-cycloheptane]-1'-yl]-1-propan-2-yliminobutan-2-one
SMILESCC(C)/N=C/C(=O)CCC1CCCC2(CC1)CCN(Cc1ccc(Oc3ccccc3)cc1)c1ccccc1O2
InChIInChI=1S/C35H42N2O3/c1-27(2)36-25-30(38)17-14-28-9-8-21-35(22-20-28)23-24-37(33-12-6-7-13-34(33)40-35)26-29-15-18-32(19-16-29)39-31-10-4-3-5-11-31/h3-7,10-13,15-16,18-19,25,27-28H,8-9,14,17,20-24,26H2,1-2H3/b36-25+
InChIKeyBRNCPYRIOKGYLD-YRRMYEEHSA-N
XLogP8.42
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl]pyrrolidin-1-yl]ethanone
CID 71521310
2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid
CID 87950783
S-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate
CID 22292937
1-[(4-phenoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912866
1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one
CID 22292869
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
1-(3-cyclopentylpropanoyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26360727
3-(2-oxopropyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 22292880
(4S)-4'-propylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol
CID 104949941
(4-methylphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
CID 134795042
4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 69399178
[2-(2-methylpropyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate
CID 22293053

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-phenoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-cycloheptane]-1'-yl]-1-propan-2-yliminobutan-2-one?
The IUPAC name of 4-[5-[(4-phenoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-cycloheptane]-1'-yl]-1-propan-2-yliminobutan-2-one (CID 123356639) is 4-[5-[(4-phenoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-cycloheptane]-1'-yl]-1-propan-2-yliminobutan-2-one.
What is the SMILES notation for 4-[5-[(4-phenoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-cycloheptane]-1'-yl]-1-propan-2-yliminobutan-2-one?
The canonical SMILES for 4-[5-[(4-phenoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-cycloheptane]-1'-yl]-1-propan-2-yliminobutan-2-one is CC(C)/N=C/C(=O)CCC1CCCC2(CC1)CCN(Cc1ccc(Oc3ccccc3)cc1)c1ccccc1O2.
What is the InChIKey of 4-[5-[(4-phenoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-cycloheptane]-1'-yl]-1-propan-2-yliminobutan-2-one?
The InChIKey is BRNCPYRIOKGYLD-YRRMYEEHSA-N. The full InChI is InChI=1S/C35H42N2O3/c1-27(2)36-25-30(38)17-14-28-9-8-21-35(22-20-28)23-24-37(33-12-6-7-13-34(33)40-35)26-29-15-18-32(19-16-29)39-31-10-4-3-5-11-31/h3-7,10-13,15-16,18-19,25,27-28H,8-9,14,17,20-24,26H2,1-2H3/b36-25+.
What are the key properties of 4-[5-[(4-phenoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-cycloheptane]-1'-yl]-1-propan-2-yliminobutan-2-one?
4-[5-[(4-phenoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-cycloheptane]-1'-yl]-1-propan-2-yliminobutan-2-one has a molecular weight of 538.73 g/mol, XLogP of 8.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-phenoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-cycloheptane]-1'-yl]-1-propan-2-yliminobutan-2-one is sourced from PubChem (CID 123356639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).