N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

C33H41ClN2O5S — CID 162456002

IUPACN-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
SMILESC=CCCS(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@]1(C)[C@@H](O)CC=C)CC1(CCCc3cc(Cl)ccc31)CO2
InChIInChI=1S/C33H41ClN2O5S/c1-4-6-17-42(39,40)35-31(38)24-10-13-29-28(19-24)36(20-25-14-16-32(25,3)30(37)8-5-2)21-33(22-41-29)15-7-9-23-18-26(34)11-12-27(23)33/h4-5,10-13,18-19,25,30,37H,1-2,6-9,14-17,20-22H2,3H3,(H,35,38)/t25-,30-,32-,33?/m0/s1
InChIKeyGSOUAQNUWKGBLO-CKVBCFLUSA-N
MW613.22 g/mol
LogP5.80
Rot. Bonds10

About N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 162456002) has the molecular formula C33H41ClN2O5S and a molecular weight of 613.22 g/mol. Its IUPAC name is N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

Molecular Properties

Compound NameN-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
PubChem CID162456002
Molecular FormulaC33H41ClN2O5S
Molecular Weight613.22 g/mol
Exact Mass612.24
IUPAC NameN-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
SMILESC=CCCS(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@]1(C)[C@@H](O)CC=C)CC1(CCCc3cc(Cl)ccc31)CO2
InChIInChI=1S/C33H41ClN2O5S/c1-4-6-17-42(39,40)35-31(38)24-10-13-29-28(19-24)36(20-25-14-16-32(25,3)30(37)8-5-2)21-33(22-41-29)15-7-9-23-18-26(34)11-12-27(23)33/h4-5,10-13,18-19,25,30,37H,1-2,6-9,14-17,20-22H2,3H3,(H,35,38)/t25-,30-,32-,33?/m0/s1
InChIKeyGSOUAQNUWKGBLO-CKVBCFLUSA-N
XLogP5.80
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.22
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;(4S)-N-but-3-enylsulfonyl-7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 159933014
(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
tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 162245202
7-chloro-5'-[[(1R,2S)-2-[(2S)-2-hydroxypent-4-enyl]cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 162455701
(4S)-7-chloro-5'-[[(1R,2S)-2-(2-hydroxypent-4-enyl)cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 166665107
(4S)-7-chloro-5'-[[(1R,2S)-2-[(2R)-2-hydroxypent-4-enyl]cyclobutyl]methyl]-N-prop-2-enylsulfonylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 159848263
(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
7-chloro-5'-[[(1S,2S)-2-(1-hydroxyprop-2-enyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665197
(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'-[[(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

Frequently Asked Questions

What is the IUPAC name of N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?
The IUPAC name of N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 162456002) is N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.
What is the SMILES notation for N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?
The canonical SMILES for N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is C=CCCS(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@]1(C)[C@@H](O)CC=C)CC1(CCCc3cc(Cl)ccc31)CO2.
What is the InChIKey of N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?
The InChIKey is GSOUAQNUWKGBLO-CKVBCFLUSA-N. The full InChI is InChI=1S/C33H41ClN2O5S/c1-4-6-17-42(39,40)35-31(38)24-10-13-29-28(19-24)36(20-25-14-16-32(25,3)30(37)8-5-2)21-33(22-41-29)15-7-9-23-18-26(34)11-12-27(23)33/h4-5,10-13,18-19,25,30,37H,1-2,6-9,14-17,20-22H2,3H3,(H,35,38)/t25-,30-,32-,33?/m0/s1.
What are the key properties of N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?
N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide has a molecular weight of 613.22 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enylsulfonyl-7-chloro-5'-[[(1R,2S)-2-[(1S)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 162456002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).