7-chloro-5'-[[2-[(2R)-2-morpholin-4-ylpropyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

C34H46ClN3O4S — CID 142537740

IUPAC7-chloro-5'-[[2-[(2R)-2-morpholin-4-ylpropyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
SMILESCC(C)S(=O)NC(=O)c1ccc2c(c1)N(CC1CCC1C[C@@H](C)N1CCOCC1)CC1(CCCc3cc(Cl)ccc31)CO2
InChIInChI=1S/C34H46ClN3O4S/c1-23(2)43(40)36-33(39)27-8-11-32-31(19-27)38(20-28-7-6-25(28)17-24(3)37-13-15-41-16-14-37)21-34(22-42-32)12-4-5-26-18-29(35)9-10-30(26)34/h8-11,18-19,23-25,28H,4-7,12-17,20-22H2,1-3H3,(H,36,39)/t24-,25?,28?,34?,43?/m1/s1
InChIKeyNYYQGQRGPKZHBS-KWWCWESXSA-N
MW628.28 g/mol
LogP5.75
Rot. Bonds8

About 7-chloro-5'-[[2-[(2R)-2-morpholin-4-ylpropyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

7-chloro-5'-[[2-[(2R)-2-morpholin-4-ylpropyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 142537740) has the molecular formula C34H46ClN3O4S and a molecular weight of 628.28 g/mol. Its IUPAC name is 7-chloro-5'-[[2-[(2R)-2-morpholin-4-ylpropyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

Molecular Properties

Compound Name7-chloro-5'-[[2-[(2R)-2-morpholin-4-ylpropyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
PubChem CID142537740
Molecular FormulaC34H46ClN3O4S
Molecular Weight628.28 g/mol
Exact Mass627.29
IUPAC Name7-chloro-5'-[[2-[(2R)-2-morpholin-4-ylpropyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
SMILESCC(C)S(=O)NC(=O)c1ccc2c(c1)N(CC1CCC1C[C@@H](C)N1CCOCC1)CC1(CCCc3cc(Cl)ccc31)CO2
InChIInChI=1S/C34H46ClN3O4S/c1-23(2)43(40)36-33(39)27-8-11-32-31(19-27)38(20-28-7-6-25(28)17-24(3)37-13-15-41-16-14-37)21-34(22-42-32)12-4-5-26-18-29(35)9-10-30(26)34/h8-11,18-19,23-25,28H,4-7,12-17,20-22H2,1-3H3,(H,36,39)/t24-,25?,28?,34?,43?/m1/s1
InChIKeyNYYQGQRGPKZHBS-KWWCWESXSA-N
XLogP5.75
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.28
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-chloro-5'-[[2-[(2R)-2-morpholin-4-ylpropyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide with MolForge

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Related Compounds

(4S)-7-chloro-5'-[[2-[(E,2S)-2-methoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;1-methylpiperidine
CID 142443545
(4S)-7-chloro-5'-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;pyridine
CID 142442956
(4S)-7-chloro-5'-[[2-[(E)-1-methoxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-methylethanamine
CID 142443422
(4S)-7-chloro-5'-[[2-[(E,1R)-1-hydroxy-1-pyridin-3-ylpent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 142443340
(4S)-7-chloro-5'-[[2-[(E)-1-methoxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;2-fluoropyridine
CID 142445019
(4S)-7-chloro-5'-[[2-[[5-(dimethylamino)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 142532800
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)-5'-[[2-[2-(2-amino-3-methoxypropoxy)ethyl]cyclobutyl]methyl]-7-chloro-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;methanol
CID 142532877
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
(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'-[[(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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5'-[[2-[(2R)-2-morpholin-4-ylpropyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?
The IUPAC name of 7-chloro-5'-[[2-[(2R)-2-morpholin-4-ylpropyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 142537740) is 7-chloro-5'-[[2-[(2R)-2-morpholin-4-ylpropyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.
What is the SMILES notation for 7-chloro-5'-[[2-[(2R)-2-morpholin-4-ylpropyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?
The canonical SMILES for 7-chloro-5'-[[2-[(2R)-2-morpholin-4-ylpropyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is CC(C)S(=O)NC(=O)c1ccc2c(c1)N(CC1CCC1C[C@@H](C)N1CCOCC1)CC1(CCCc3cc(Cl)ccc31)CO2.
What is the InChIKey of 7-chloro-5'-[[2-[(2R)-2-morpholin-4-ylpropyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?
The InChIKey is NYYQGQRGPKZHBS-KWWCWESXSA-N. The full InChI is InChI=1S/C34H46ClN3O4S/c1-23(2)43(40)36-33(39)27-8-11-32-31(19-27)38(20-28-7-6-25(28)17-24(3)37-13-15-41-16-14-37)21-34(22-42-32)12-4-5-26-18-29(35)9-10-30(26)34/h8-11,18-19,23-25,28H,4-7,12-17,20-22H2,1-3H3,(H,36,39)/t24-,25?,28?,34?,43?/m1/s1.
What are the key properties of 7-chloro-5'-[[2-[(2R)-2-morpholin-4-ylpropyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?
7-chloro-5'-[[2-[(2R)-2-morpholin-4-ylpropyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide has a molecular weight of 628.28 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5'-[[2-[(2R)-2-morpholin-4-ylpropyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 142537740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).