methyl 3-(4-chloro-2-propylphenyl)-5-[[2-(oxan-2-yl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylate

C30H38ClNO4 — CID 139477015

IUPACmethyl 3-(4-chloro-2-propylphenyl)-5-[[2-(oxan-2-yl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylate
SMILESCCCc1cc(Cl)ccc1C1COc2ccc(C(=O)OC)cc2N(CC2CCC2C2CCCCO2)C1
InChIInChI=1S/C30H38ClNO4/c1-3-6-20-15-24(31)10-12-25(20)23-18-32(17-22-8-11-26(22)28-7-4-5-14-35-28)27-16-21(30(33)34-2)9-13-29(27)36-19-23/h9-10,12-13,15-16,22-23,26,28H,3-8,11,14,17-19H2,1-2H3
InChIKeyHFDDNCTXZSFAQV-UHFFFAOYSA-N
MW512.09 g/mol
LogP6.66
Rot. Bonds7

About methyl 3-(4-chloro-2-propylphenyl)-5-[[2-(oxan-2-yl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylate

methyl 3-(4-chloro-2-propylphenyl)-5-[[2-(oxan-2-yl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylate (PubChem CID 139477015) has the molecular formula C30H38ClNO4 and a molecular weight of 512.09 g/mol. Its IUPAC name is methyl 3-(4-chloro-2-propylphenyl)-5-[[2-(oxan-2-yl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-2-propylphenyl)-5-[[2-(oxan-2-yl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylate
PubChem CID139477015
Molecular FormulaC30H38ClNO4
Molecular Weight512.09 g/mol
Exact Mass511.25
IUPAC Namemethyl 3-(4-chloro-2-propylphenyl)-5-[[2-(oxan-2-yl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylate
SMILESCCCc1cc(Cl)ccc1C1COc2ccc(C(=O)OC)cc2N(CC2CCC2C2CCCCO2)C1
InChIInChI=1S/C30H38ClNO4/c1-3-6-20-15-24(31)10-12-25(20)23-18-32(17-22-8-11-26(22)28-7-4-5-14-35-28)27-16-21(30(33)34-2)9-13-29(27)36-19-23/h9-10,12-13,15-16,22-23,26,28H,3-8,11,14,17-19H2,1-2H3
InChIKeyHFDDNCTXZSFAQV-UHFFFAOYSA-N
XLogP6.66
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.09
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

tert-butyl N-ethyl-N-methylcarbamate;methyl 3-(4-chloro-2-propylphenyl)-5-[[2-(oxan-2-yl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylate
CID 153341063
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
3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(1-methoxy-4-methylheptan-3-yl)sulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 142532425
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-chloroazetidine;3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 142532854
3-(4-chloro-2-propylphenyl)-5-[[2-(1,3-dioxan-2-ylmethyl)cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;ethane;N-methylcyclopropanamine
CID 142533010
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
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-[(E,2S)-2-ethoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 142443435
3-(4-chloro-2-propylphenyl)-5-[(2-methylcyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine
CID 142532423
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-2-propylphenyl)-5-[[2-(oxan-2-yl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylate?
The IUPAC name of methyl 3-(4-chloro-2-propylphenyl)-5-[[2-(oxan-2-yl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylate (CID 139477015) is methyl 3-(4-chloro-2-propylphenyl)-5-[[2-(oxan-2-yl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylate.
What is the SMILES notation for methyl 3-(4-chloro-2-propylphenyl)-5-[[2-(oxan-2-yl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylate?
The canonical SMILES for methyl 3-(4-chloro-2-propylphenyl)-5-[[2-(oxan-2-yl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylate is CCCc1cc(Cl)ccc1C1COc2ccc(C(=O)OC)cc2N(CC2CCC2C2CCCCO2)C1.
What is the InChIKey of methyl 3-(4-chloro-2-propylphenyl)-5-[[2-(oxan-2-yl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylate?
The InChIKey is HFDDNCTXZSFAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClNO4/c1-3-6-20-15-24(31)10-12-25(20)23-18-32(17-22-8-11-26(22)28-7-4-5-14-35-28)27-16-21(30(33)34-2)9-13-29(27)36-19-23/h9-10,12-13,15-16,22-23,26,28H,3-8,11,14,17-19H2,1-2H3.
What are the key properties of methyl 3-(4-chloro-2-propylphenyl)-5-[[2-(oxan-2-yl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylate?
methyl 3-(4-chloro-2-propylphenyl)-5-[[2-(oxan-2-yl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylate has a molecular weight of 512.09 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-2-propylphenyl)-5-[[2-(oxan-2-yl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylate is sourced from PubChem (CID 139477015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).