methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S)-1-oxopent-3-yn-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C30H32ClNO4 — CID 167081320

IUPACmethyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S)-1-oxopent-3-yn-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
SMILESCC#C[C@@H](C=O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC)cc21
InChIInChI=1S/C30H32ClNO4/c1-3-5-23(17-33)25-10-7-22(25)16-32-18-30(13-4-6-20-14-24(31)9-11-26(20)30)19-36-28-12-8-21(15-27(28)32)29(34)35-2/h8-9,11-12,14-15,17,22-23,25H,4,6-7,10,13,16,18-19H2,1-2H3/t22-,23-,25+,30-/m0/s1
InChIKeyDEUPPLZKVIQQRW-UYJRMYGWSA-N
MW506.04 g/mol
LogP5.46
Rot. Bonds5

About methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S)-1-oxopent-3-yn-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S)-1-oxopent-3-yn-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 167081320) has the molecular formula C30H32ClNO4 and a molecular weight of 506.04 g/mol. Its IUPAC name is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S)-1-oxopent-3-yn-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S)-1-oxopent-3-yn-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
PubChem CID167081320
Molecular FormulaC30H32ClNO4
Molecular Weight506.04 g/mol
Exact Mass505.20
IUPAC Namemethyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S)-1-oxopent-3-yn-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
SMILESCC#C[C@@H](C=O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC)cc21
InChIInChI=1S/C30H32ClNO4/c1-3-5-23(17-33)25-10-7-22(25)16-32-18-30(13-4-6-20-14-24(31)9-11-26(20)30)19-36-28-12-8-21(15-27(28)32)29(34)35-2/h8-9,11-12,14-15,17,22-23,25H,4,6-7,10,13,16,18-19H2,1-2H3/t22-,23-,25+,30-/m0/s1
InChIKeyDEUPPLZKVIQQRW-UYJRMYGWSA-N
XLogP5.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.04
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S)-1-oxopent-3-yn-2-yl]cyclobutyl]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

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
methyl (4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665707
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 118910319
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
methyl (4S)-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 118910211
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 159563238
methyl 7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665675
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 159563237
methyl (4S)-7-chloro-5'-[[(2R,3S)-2-[(1S)-1-methoxyprop-2-enyl]oxolan-3-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 171770433
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 161134261
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3R)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 161134260
1-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]ethanone
CID 170225939

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S)-1-oxopent-3-yn-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S)-1-oxopent-3-yn-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 167081320) is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S)-1-oxopent-3-yn-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.
What is the SMILES notation for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S)-1-oxopent-3-yn-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The canonical SMILES for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S)-1-oxopent-3-yn-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is CC#C[C@@H](C=O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S)-1-oxopent-3-yn-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The InChIKey is DEUPPLZKVIQQRW-UYJRMYGWSA-N. The full InChI is InChI=1S/C30H32ClNO4/c1-3-5-23(17-33)25-10-7-22(25)16-32-18-30(13-4-6-20-14-24(31)9-11-26(20)30)19-36-28-12-8-21(15-27(28)32)29(34)35-2/h8-9,11-12,14-15,17,22-23,25H,4,6-7,10,13,16,18-19H2,1-2H3/t22-,23-,25+,30-/m0/s1.
What are the key properties of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S)-1-oxopent-3-yn-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S)-1-oxopent-3-yn-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 506.04 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S)-1-oxopent-3-yn-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 167081320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).