(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

C36H42ClN3O4S — CID 166665616

About (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

(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 (PubChem CID 166665616) has the molecular formula C36H42ClN3O4S and a molecular weight of 648.27 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 166665616
• Molecular Formula: C36H42ClN3O4S
• Molecular Weight: 648.27 g/mol
• Exact Mass: 647.26
• IUPAC Name: (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
• SMILES: CO[C@H]([C@H]1CCC[C@H](Sc2ncccn2)C1)[C@@H]1CC[C@H]1CN1C[C@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C36H42ClN3O4S/c1-43-33(24-5-2-7-28(18-24)45-35-38-15-4-16-39-35)29-11-8-26(29)20-40-21-36(14-3-6-23-17-27(37)10-12-30(23)36)22-44-32-13-9-25(34(41)42)19-31(32)40/h4,9-10,12-13,15-17,19,24,26,28-29,33H,2-3,5-8,11,14,18,20-22H2,1H3,(H,41,42)/t24-,26-,28-,29+,33+,36+/m0/s1
• InChIKey: IEYRHHKXFJBYGG-IHJWPBNESA-N
• XLogP: 7.69
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.27
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CO[C@H]([C@H]1CCC[C@H](Sc2ncccn2)C1)[C@@H]1CC[C@H]1CN1C[C@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21.

What is the InChIKey of (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?

The InChIKey is IEYRHHKXFJBYGG-IHJWPBNESA-N. The full InChI is InChI=1S/C36H42ClN3O4S/c1-43-33(24-5-2-7-28(18-24)45-35-38-15-4-16-39-35)29-11-8-26(29)20-40-21-36(14-3-6-23-17-27(37)10-12-30(23)36)22-44-32-13-9-25(34(41)42)19-31(32)40/h4,9-10,12-13,15-17,19,24,26,28-29,33H,2-3,5-8,11,14,18,20-22H2,1H3,(H,41,42)/t24-,26-,28-,29+,33+,36+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 648.27 g/mol, XLogP of 7.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 166665616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).