(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'-carboxylic acid

C28H32ClNO4 — CID 166665669

IUPAC(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'-carboxylic acid
SMILESC=CCC(O)C1CCC1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21
InChIInChI=1S/C28H32ClNO4/c1-2-4-25(31)22-9-6-20(22)15-30-16-28(12-3-5-18-13-21(29)8-10-23(18)28)17-34-26-11-7-19(27(32)33)14-24(26)30/h2,7-8,10-11,13-14,20,22,25,31H,1,3-6,9,12,15-17H2,(H,32,33)/t20?,22?,25?,28-/m0/s1
InChIKeyAVOQEIXHWRUQLV-ATHVYRPYSA-N
MW482.02 g/mol
LogP5.47
Rot. Bonds6

About (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'-carboxylic acid

(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'-carboxylic acid (PubChem CID 166665669) has the molecular formula C28H32ClNO4 and a molecular weight of 482.02 g/mol. Its IUPAC name is (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'-carboxylic acid.

Molecular Properties

Compound Name(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'-carboxylic acid
PubChem CID166665669
Molecular FormulaC28H32ClNO4
Molecular Weight482.02 g/mol
Exact Mass481.20
IUPAC Name(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'-carboxylic acid
SMILESC=CCC(O)C1CCC1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21
InChIInChI=1S/C28H32ClNO4/c1-2-4-25(31)22-9-6-20(22)15-30-16-28(12-3-5-18-13-21(29)8-10-23(18)28)17-34-26-11-7-19(27(32)33)14-24(26)30/h2,7-8,10-11,13-14,20,22,25,31H,1,3-6,9,12,15-17H2,(H,32,33)/t20?,22?,25?,28-/m0/s1
InChIKeyAVOQEIXHWRUQLV-ATHVYRPYSA-N
XLogP5.47
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.02
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 118916690
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
(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-(2-methylpent-4-en-2-ylsulfanyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 126732527
(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(1,1,1-trifluoropent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 166665261
(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(2-methylpent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 146336935
(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2R)-1,1,1-trifluoropent-4-en-2-yl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 159395957
(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
(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-pent-4-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 162456802
(4S)-7-chloro-5'-[[(1R,2S)-2-(3-hydroxypent-4-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665345
(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-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2R)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]cyclobutyl]methyl]-N-[(2S)-2-methylbut-3-enyl]sulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methane
CID 157228162

Frequently Asked Questions

What is the IUPAC name of (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'-carboxylic acid?
The IUPAC name of (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'-carboxylic acid (CID 166665669) is (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'-carboxylic acid.
What is the SMILES notation for (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'-carboxylic acid?
The canonical SMILES for (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'-carboxylic acid is C=CCC(O)C1CCC1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21.
What is the InChIKey of (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'-carboxylic acid?
The InChIKey is AVOQEIXHWRUQLV-ATHVYRPYSA-N. The full InChI is InChI=1S/C28H32ClNO4/c1-2-4-25(31)22-9-6-20(22)15-30-16-28(12-3-5-18-13-21(29)8-10-23(18)28)17-34-26-11-7-19(27(32)33)14-24(26)30/h2,7-8,10-11,13-14,20,22,25,31H,1,3-6,9,12,15-17H2,(H,32,33)/t20?,22?,25?,28-/m0/s1.
What are the key properties of (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'-carboxylic acid?
(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'-carboxylic acid has a molecular weight of 482.02 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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'-carboxylic acid is sourced from PubChem (CID 166665669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).