N-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcyclopentanecarboxamide

C29H35ClN2O4S — CID 146545113

IUPACN-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcyclopentanecarboxamide
SMILESO=C(NS(=O)(=O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2)C1CCCC1
InChIInChI=1S/C29H35ClN2O4S/c30-23-10-12-25-22(15-23)9-4-14-29(25)18-32(17-20-5-3-6-20)26-16-24(11-13-27(26)36-19-29)37(34,35)31-28(33)21-7-1-2-8-21/h10-13,15-16,20-21H,1-9,14,17-19H2,(H,31,33)/t29-/m0/s1
InChIKeyCIMDTDCVXWRNFC-LJAQVGFWSA-N
MW543.13 g/mol
LogP5.61
Rot. Bonds5

About N-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcyclopentanecarboxamide

N-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcyclopentanecarboxamide (PubChem CID 146545113) has the molecular formula C29H35ClN2O4S and a molecular weight of 543.13 g/mol. Its IUPAC name is N-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcyclopentanecarboxamide
PubChem CID146545113
Molecular FormulaC29H35ClN2O4S
Molecular Weight543.13 g/mol
Exact Mass542.20
IUPAC NameN-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcyclopentanecarboxamide
SMILESO=C(NS(=O)(=O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2)C1CCCC1
InChIInChI=1S/C29H35ClN2O4S/c30-23-10-12-25-22(15-23)9-4-14-29(25)18-32(17-20-5-3-6-20)26-16-24(11-13-27(26)36-19-29)37(34,35)31-28(33)21-7-1-2-8-21/h10-13,15-16,20-21H,1-9,14,17-19H2,(H,31,33)/t29-/m0/s1
InChIKeyCIMDTDCVXWRNFC-LJAQVGFWSA-N
XLogP5.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.13
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methylpropanamide
CID 146545141
methyl (2S)-2-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-(methylamino)-4-oxobutanoate
CID 156622580
N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-4-methoxybut-2-en-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-phenylacetamide
CID 167299211
N-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methyl-2-(prop-2-enylamino)propanamide
CID 146545312
cis-methyl (1R,2R)-2-[[(4S)-7-chloro-7'-[[2-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]propanoyl]sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutane-1-carboxylate
CID 149298505
(4S)-N-[tert-butyl(dimethyl)silyl]-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'-sulfonamide
CID 168833067
(3Z,5Z)-N-[(4S)-7-chloro-5'-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-3-ethenylhepta-3,5-dienamide
CID 146595490
tert-butyl N-[1-[[(4S)-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'-yl]sulfonylcarbamoyl]cyclobutyl]-N-prop-2-enylcarbamate
CID 146545255
methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 137398486
methyl 5'-[[(1R,2R)-2-(acetyloxymethyl)cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 140924975
methyl (4S)-5'-[[(1R,2R)-2-(acetyloxymethyl)cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 118910211
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 N-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcyclopentanecarboxamide?
The IUPAC name of N-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcyclopentanecarboxamide (CID 146545113) is N-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcyclopentanecarboxamide.
What is the SMILES notation for N-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcyclopentanecarboxamide?
The canonical SMILES for N-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcyclopentanecarboxamide is O=C(NS(=O)(=O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2)C1CCCC1.
What is the InChIKey of N-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcyclopentanecarboxamide?
The InChIKey is CIMDTDCVXWRNFC-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H35ClN2O4S/c30-23-10-12-25-22(15-23)9-4-14-29(25)18-32(17-20-5-3-6-20)26-16-24(11-13-27(26)36-19-29)37(34,35)31-28(33)21-7-1-2-8-21/h10-13,15-16,20-21H,1-9,14,17-19H2,(H,31,33)/t29-/m0/s1.
What are the key properties of N-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcyclopentanecarboxamide?
N-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcyclopentanecarboxamide has a molecular weight of 543.13 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcyclopentanecarboxamide is sourced from PubChem (CID 146545113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).