7-chloro-5'-[[(1R,2R)-2-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

C30H36ClNO5 — CID 166665316

IUPAC7-chloro-5'-[[(1R,2R)-2-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
SMILESC[C@@H]1C[C@H](O)C[C@H]([C@@H]2CC[C@H]2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)O1
InChIInChI=1S/C30H36ClNO5/c1-18-11-23(33)14-28(37-18)24-7-4-21(24)15-32-16-30(10-2-3-19-12-22(31)6-8-25(19)30)17-36-27-9-5-20(29(34)35)13-26(27)32/h5-6,8-9,12-13,18,21,23-24,28,33H,2-4,7,10-11,14-17H2,1H3,(H,34,35)/t18-,21+,23+,24-,28-,30?/m1/s1
InChIKeyHBEFRKQAXHFRLL-VDYBNOJLSA-N
MW526.07 g/mol
LogP5.47
Rot. Bonds4

About 7-chloro-5'-[[(1R,2R)-2-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

7-chloro-5'-[[(1R,2R)-2-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 166665316) has the molecular formula C30H36ClNO5 and a molecular weight of 526.07 g/mol. Its IUPAC name is 7-chloro-5'-[[(1R,2R)-2-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]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-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
PubChem CID166665316
Molecular FormulaC30H36ClNO5
Molecular Weight526.07 g/mol
Exact Mass525.23
IUPAC Name7-chloro-5'-[[(1R,2R)-2-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
SMILESC[C@@H]1C[C@H](O)C[C@H]([C@@H]2CC[C@H]2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)O1
InChIInChI=1S/C30H36ClNO5/c1-18-11-23(33)14-28(37-18)24-7-4-21(24)15-32-16-30(10-2-3-19-12-22(31)6-8-25(19)30)17-36-27-9-5-20(29(34)35)13-26(27)32/h5-6,8-9,12-13,18,21,23-24,28,33H,2-4,7,10-11,14-17H2,1H3,(H,34,35)/t18-,21+,23+,24-,28-,30?/m1/s1
InChIKeyHBEFRKQAXHFRLL-VDYBNOJLSA-N
XLogP5.47
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.07
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-chloro-5'-[[(1R,2R)-2-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]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

methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,6S)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 162456775
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
(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
7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-5-methyl-4-(2-sulfamoylethoxy)oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665230
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,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'-[[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
(4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol
CID 158058140
(4S)-7-chloro-5'-[[(1R,2R)-2-[(5S)-3-[(3R)-3-sulfamoylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 157149682
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
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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5'-[[(1R,2R)-2-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]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-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (CID 166665316) is 7-chloro-5'-[[(1R,2R)-2-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]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 7-chloro-5'-[[(1R,2R)-2-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]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-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is C[C@@H]1C[C@H](O)C[C@H]([C@@H]2CC[C@H]2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)O1.
What is the InChIKey of 7-chloro-5'-[[(1R,2R)-2-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?
The InChIKey is HBEFRKQAXHFRLL-VDYBNOJLSA-N. The full InChI is InChI=1S/C30H36ClNO5/c1-18-11-23(33)14-28(37-18)24-7-4-21(24)15-32-16-30(10-2-3-19-12-22(31)6-8-25(19)30)17-36-27-9-5-20(29(34)35)13-26(27)32/h5-6,8-9,12-13,18,21,23-24,28,33H,2-4,7,10-11,14-17H2,1H3,(H,34,35)/t18-,21+,23+,24-,28-,30?/m1/s1.
What are the key properties of 7-chloro-5'-[[(1R,2R)-2-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?
7-chloro-5'-[[(1R,2R)-2-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid has a molecular weight of 526.07 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5'-[[(1R,2R)-2-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is sourced from PubChem (CID 166665316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).