3-(4-chloro-2-propylphenyl)-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine

C24H30ClNO — CID 142532423

IUPAC3-(4-chloro-2-propylphenyl)-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine
SMILESCCCc1cc(Cl)ccc1C1COc2ccccc2N(CC2CCC2C)C1
InChIInChI=1S/C24H30ClNO/c1-3-6-18-13-21(25)11-12-22(18)20-15-26(14-19-10-9-17(19)2)23-7-4-5-8-24(23)27-16-20/h4-5,7-8,11-13,17,19-20H,3,6,9-10,14-16H2,1-2H3
InChIKeyCITZTCXDIGCRIX-UHFFFAOYSA-N
MW383.96 g/mol
LogP6.32
Rot. Bonds5

About 3-(4-chloro-2-propylphenyl)-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine

3-(4-chloro-2-propylphenyl)-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine (PubChem CID 142532423) has the molecular formula C24H30ClNO and a molecular weight of 383.96 g/mol. Its IUPAC name is 3-(4-chloro-2-propylphenyl)-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

Compound Name3-(4-chloro-2-propylphenyl)-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine
PubChem CID142532423
Molecular FormulaC24H30ClNO
Molecular Weight383.96 g/mol
Exact Mass383.20
IUPAC Name3-(4-chloro-2-propylphenyl)-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine
SMILESCCCc1cc(Cl)ccc1C1COc2ccccc2N(CC2CCC2C)C1
InChIInChI=1S/C24H30ClNO/c1-3-6-18-13-21(25)11-12-22(18)20-15-26(14-19-10-9-17(19)2)23-7-4-5-8-24(23)27-16-20/h4-5,7-8,11-13,17,19-20H,3,6,9-10,14-16H2,1-2H3
InChIKeyCITZTCXDIGCRIX-UHFFFAOYSA-N
XLogP6.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.96
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-2-propylphenyl)-N-heptan-3-ylsulfinyl-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane
CID 142532757
3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-4-methylhept-2-enyl]cyclobutyl]methyl]-7-propa-1,2-dienyl-3,4-dihydro-2H-1,5-benzoxazepine;N-methylmethanamine;propane
CID 145359258
methyl 3-(4-chloro-2-propylphenyl)-5-[[2-(oxan-2-yl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylate
CID 139477015
3-(4-chloro-2-propylphenyl)-5-[[2-[[5-(3-methoxyazetidin-1-yl)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 142532917
(E)-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]oct-2-en-1-ol
CID 167297070
3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 157040420
3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 145026188
3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxypentyl)cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 142442954
6-[2-[[3-(4-chloro-2-propylphenyl)-7-formyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-N,2-dimethyl-7-oxoheptane-1-sulfinamide
CID 142532820
3-(4-chloro-2-propylphenyl)-1-[(2-hexylcyclobutyl)methyl]-8-methyl-2,3,4,5-tetrahydro-1-benzazepine
CID 145359143
N-but-3-enylsulfinyl-3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 137398123
20-(4-chloro-2-propylphenyl)-9,10-dimethyl-11-methylidene-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-14(23),15,17(22)-trien-13-one
CID 142532626

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine?
The IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine (CID 142532423) is 3-(4-chloro-2-propylphenyl)-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine.
What is the SMILES notation for 3-(4-chloro-2-propylphenyl)-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine?
The canonical SMILES for 3-(4-chloro-2-propylphenyl)-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine is CCCc1cc(Cl)ccc1C1COc2ccccc2N(CC2CCC2C)C1.
What is the InChIKey of 3-(4-chloro-2-propylphenyl)-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine?
The InChIKey is CITZTCXDIGCRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO/c1-3-6-18-13-21(25)11-12-22(18)20-15-26(14-19-10-9-17(19)2)23-7-4-5-8-24(23)27-16-20/h4-5,7-8,11-13,17,19-20H,3,6,9-10,14-16H2,1-2H3.
What are the key properties of 3-(4-chloro-2-propylphenyl)-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine?
3-(4-chloro-2-propylphenyl)-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine has a molecular weight of 383.96 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-propylphenyl)-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 142532423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).