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

C27H30ClNO5 — CID 166665462

IUPAC7-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
SMILESCOC(=O)[C@]1(C)CC[C@H]1CN1CC2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21
InChIInChI=1S/C27H30ClNO5/c1-26(25(32)33-2)11-9-19(26)14-29-15-27(10-3-4-17-12-20(28)6-7-21(17)27)16-34-23-8-5-18(24(30)31)13-22(23)29/h5-8,12-13,19H,3-4,9-11,14-16H2,1-2H3,(H,30,31)/t19-,26+,27?/m0/s1
InChIKeyHVVWICKGTXEGLM-TWUNHGOMSA-N
MW483.99 g/mol
LogP5.10
Rot. Bonds4

About 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

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 (PubChem CID 166665462) has the molecular formula C27H30ClNO5 and a molecular weight of 483.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID166665462
Molecular FormulaC27H30ClNO5
Molecular Weight483.99 g/mol
Exact Mass483.18
IUPAC Name7-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
SMILESCOC(=O)[C@]1(C)CC[C@H]1CN1CC2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21
InChIInChI=1S/C27H30ClNO5/c1-26(25(32)33-2)11-9-19(26)14-29-15-27(10-3-4-17-12-20(28)6-7-21(17)27)16-34-23-8-5-18(24(30)31)13-22(23)29/h5-8,12-13,19H,3-4,9-11,14-16H2,1-2H3,(H,30,31)/t19-,26+,27?/m0/s1
InChIKeyHVVWICKGTXEGLM-TWUNHGOMSA-N
XLogP5.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.99
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
7-chloro-5'-[[(1S,2S)-2-(1-hydroxyprop-2-enyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665197
(4S)-7-chloro-5'-[[(1S,2R)-2-(1-hydroxybut-3-enyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665480
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
7-chloro-5'-[[(1R,2R)-2-[(E)-2-methoxyethenyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665854
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
(4S)-7-chloro-5'-[[(1R,2R)-2-(prop-2-enoxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 159513857
(4S)-7-chloro-5'-[[(1R,2R)-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'-carboxylic acid
CID 166665312
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
7-chloro-5'-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 137398635

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(C)CC[C@H]1CN1CC2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21.
What is the InChIKey of 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?
The InChIKey is HVVWICKGTXEGLM-TWUNHGOMSA-N. The full InChI is InChI=1S/C27H30ClNO5/c1-26(25(32)33-2)11-9-19(26)14-29-15-27(10-3-4-17-12-20(28)6-7-21(17)27)16-34-23-8-5-18(24(30)31)13-22(23)29/h5-8,12-13,19H,3-4,9-11,14-16H2,1-2H3,(H,30,31)/t19-,26+,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 483.99 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166665462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).