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

C36H44ClNO6 — CID 166665762

IUPACmethyl 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
SMILESCCOC(=O)[C@H]1CC=C([C@H](OC)[C@@H]2CC[C@H]2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)OC)cc32)CC1
InChIInChI=1S/C36H44ClNO6/c1-4-43-35(40)24-9-7-23(8-10-24)33(41-2)29-14-11-27(29)20-38-21-36(17-5-6-25-18-28(37)13-15-30(25)36)22-44-32-16-12-26(19-31(32)38)34(39)42-3/h7,12-13,15-16,18-19,24,27,29,33H,4-6,8-11,14,17,20-22H2,1-3H3/t24-,27-,29+,33-,36?/m0/s1
InChIKeyHCDGOPSNNCFXRJ-PVELUZLXSA-N
MW622.20 g/mol
LogP6.93
Rot. Bonds8

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

methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 166665762) has the molecular formula C36H44ClNO6 and a molecular weight of 622.20 g/mol. Its IUPAC name is methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
PubChem CID166665762
Molecular FormulaC36H44ClNO6
Molecular Weight622.20 g/mol
Exact Mass621.29
IUPAC Namemethyl 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
SMILESCCOC(=O)[C@H]1CC=C([C@H](OC)[C@@H]2CC[C@H]2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)OC)cc32)CC1
InChIInChI=1S/C36H44ClNO6/c1-4-43-35(40)24-9-7-23(8-10-24)33(41-2)29-14-11-27(29)20-38-21-36(17-5-6-25-18-28(37)13-15-30(25)36)22-44-32-16-12-26(19-31(32)38)34(39)42-3/h7,12-13,15-16,18-19,24,27,29,33H,4-6,8-11,14,17,20-22H2,1-3H3/t24-,27-,29+,33-,36?/m0/s1
InChIKeyHCDGOPSNNCFXRJ-PVELUZLXSA-N
XLogP6.93
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.20
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-methoxymethyl]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 (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 158137186
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
7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-hydroxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665907
methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(methylsulfonyloxymethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665983
methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(pyrimidin-2-ylsulfonylmethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665558
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,2R)-2-[(R)-methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166817770
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-[(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

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The IUPAC name of methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 166665762) is methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-methoxymethyl]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 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The canonical SMILES for methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is CCOC(=O)[C@H]1CC=C([C@H](OC)[C@@H]2CC[C@H]2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)OC)cc32)CC1.
What is the InChIKey of methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The InChIKey is HCDGOPSNNCFXRJ-PVELUZLXSA-N. The full InChI is InChI=1S/C36H44ClNO6/c1-4-43-35(40)24-9-7-23(8-10-24)33(41-2)29-14-11-27(29)20-38-21-36(17-5-6-25-18-28(37)13-15-30(25)36)22-44-32-16-12-26(19-31(32)38)34(39)42-3/h7,12-13,15-16,18-19,24,27,29,33H,4-6,8-11,14,17,20-22H2,1-3H3/t24-,27-,29+,33-,36?/m0/s1.
What are the key properties of methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 622.20 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-ethoxycarbonylcyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 166665762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).