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

C36H42ClN3O7S — CID 166666096

IUPAC7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2R)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
SMILESC[C@H](CS(=O)(=O)c1ncccn1)O[C@H]1CCO[C@@H]([C@@H]2CC[C@H]2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)C1
InChIInChI=1S/C36H42ClN3O7S/c1-23(20-48(43,44)35-38-13-3-14-39-35)47-28-11-15-45-33(18-28)29-8-5-26(29)19-40-21-36(12-2-4-24-16-27(37)7-9-30(24)36)22-46-32-10-6-25(34(41)42)17-31(32)40/h3,6-7,9-10,13-14,16-17,23,26,28-29,33H,2,4-5,8,11-12,15,18-22H2,1H3,(H,41,42)/t23-,26+,28+,29-,33-,36?/m1/s1
InChIKeyNCUOFFFOXOFGTQ-XEDPTDCSSA-N
MW696.27 g/mol
LogP5.75
Rot. Bonds9

About 7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2R)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-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)-4-[(2R)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 166666096) has the molecular formula C36H42ClN3O7S and a molecular weight of 696.27 g/mol. Its IUPAC name is 7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2R)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-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)-4-[(2R)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
PubChem CID166666096
Molecular FormulaC36H42ClN3O7S
Molecular Weight696.27 g/mol
Exact Mass695.24
IUPAC Name7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2R)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
SMILESC[C@H](CS(=O)(=O)c1ncccn1)O[C@H]1CCO[C@@H]([C@@H]2CC[C@H]2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)C1
InChIInChI=1S/C36H42ClN3O7S/c1-23(20-48(43,44)35-38-13-3-14-39-35)47-28-11-15-45-33(18-28)29-8-5-26(29)19-40-21-36(12-2-4-24-16-27(37)7-9-30(24)36)22-46-32-10-6-25(34(41)42)17-31(32)40/h3,6-7,9-10,13-14,16-17,23,26,28-29,33H,2,4-5,8,11-12,15,18-22H2,1H3,(H,41,42)/t23-,26+,28+,29-,33-,36?/m1/s1
InChIKeyNCUOFFFOXOFGTQ-XEDPTDCSSA-N
XLogP5.75
TPSA128.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.27
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2R)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-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-[(2R,4S)-4-[(2S)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 157318266
7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-2-pyrimidin-2-ylsulfonylpropoxy]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665395
7-chloro-5'-[[(1R,2R)-2-[(2R,4R)-4-(2-pyrimidin-2-ylsulfonylpropoxy)oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665251
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2R)-1-pyrimidin-2-ylsulfanylpropan-2-yl]oxyoxan-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-[(2R,4S)-4-[(2S)-1-pyrimidin-2-ylsulfanylpropan-2-yl]oxyoxan-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,4S)-4-[(2R)-1-pyrimidin-2-ylsulfanylpropan-2-yl]oxyoxan-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,4S)-4-[(2S)-1-pyrimidin-2-ylsulfanylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 160990711
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4R)-4-[(2R)-1-hydroxypropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 159719351
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-[(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
(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
7-chloro-5'-[[(1R,2S)-2-[(E,6R)-3-oxo-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166666001
7-chloro-5'-[[(1R,2R)-2-[methoxy-[(1S,3R)-3-pyrimidin-2-ylsulfanylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665606
(4R)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-pyrimidin-2-ylsulfanylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665616
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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2R)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-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)-4-[(2R)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (CID 166666096) is 7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2R)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-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)-4-[(2R)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-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)-4-[(2R)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-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](CS(=O)(=O)c1ncccn1)O[C@H]1CCO[C@@H]([C@@H]2CC[C@H]2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)C1.
What is the InChIKey of 7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2R)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?
The InChIKey is NCUOFFFOXOFGTQ-XEDPTDCSSA-N. The full InChI is InChI=1S/C36H42ClN3O7S/c1-23(20-48(43,44)35-38-13-3-14-39-35)47-28-11-15-45-33(18-28)29-8-5-26(29)19-40-21-36(12-2-4-24-16-27(37)7-9-30(24)36)22-46-32-10-6-25(34(41)42)17-31(32)40/h3,6-7,9-10,13-14,16-17,23,26,28-29,33H,2,4-5,8,11-12,15,18-22H2,1H3,(H,41,42)/t23-,26+,28+,29-,33-,36?/m1/s1.
What are the key properties of 7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2R)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-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)-4-[(2R)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-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 696.27 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2R)-1-pyrimidin-2-ylsulfonylpropan-2-yl]oxyoxan-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 166666096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).