tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C31H38ClNO5 — CID 157274602

IUPACtert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C31H38ClNO5/c1-29(2,3)38-27(34)21-8-11-26-25(16-21)33(17-22-12-14-30(22,4)28(35)36-5)18-31(19-37-26)13-6-7-20-15-23(32)9-10-24(20)31/h8-11,15-16,22H,6-7,12-14,17-19H2,1-5H3/t22-,30-,31+/m1/s1
InChIKeyFLDFWPWAQXNUBR-OGZQLISNSA-N
MW540.10 g/mol
LogP6.36
Rot. Bonds4

About tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 157274602) has the molecular formula C31H38ClNO5 and a molecular weight of 540.10 g/mol. Its IUPAC name is tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
PubChem CID157274602
Molecular FormulaC31H38ClNO5
Molecular Weight540.10 g/mol
Exact Mass539.24
IUPAC Nametert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C31H38ClNO5/c1-29(2,3)38-27(34)21-8-11-26-25(16-21)33(17-22-12-14-30(22,4)28(35)36-5)18-31(19-37-26)13-6-7-20-15-23(32)9-10-24(20)31/h8-11,15-16,22H,6-7,12-14,17-19H2,1-5H3/t22-,30-,31+/m1/s1
InChIKeyFLDFWPWAQXNUBR-OGZQLISNSA-N
XLogP6.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.10
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate with MolForge

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Related Compounds

7-chloro-5'-[[(1R,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665462
2-methylpropyl (4S)-7-chloro-5'-[[(1R,2S)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166674596
tert-butyl 7-chloro-5'-[[(1S,2S)-2-(hydroxymethyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665830
tert-butyl 7-chloro-5'-[[(1R,2S)-2-(hydroxymethyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166666115
tert-butyl 7-chloro-5'-[[(1R,2R)-2-formyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665404
tert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665190
tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 162245202
tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 118916780
tert-butyl (4S)-7-chloro-5'-[[(1S,2S)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665120
methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 137398486
tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 162159072
methyl 5'-[[(1R,2R)-2-(acetyloxymethyl)cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 140924975

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The IUPAC name of tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 157274602) is tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.
What is the SMILES notation for tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The canonical SMILES for tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is COC(=O)[C@]1(C)CC[C@@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The InChIKey is FLDFWPWAQXNUBR-OGZQLISNSA-N. The full InChI is InChI=1S/C31H38ClNO5/c1-29(2,3)38-27(34)21-8-11-26-25(16-21)33(17-22-12-14-30(22,4)28(35)36-5)18-31(19-37-26)13-6-7-20-15-23(32)9-10-24(20)31/h8-11,15-16,22H,6-7,12-14,17-19H2,1-5H3/t22-,30-,31+/m1/s1.
What are the key properties of tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 540.10 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 157274602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).