(4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one

C26H34N2O4 — CID 155990915

IUPAC(4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
SMILESCOc1ccccc1C(=O)N1CCCCN(C)C(=O)c2ccccc2OC[C@@H]1CC(C)C
InChIInChI=1S/C26H34N2O4/c1-19(2)17-20-18-32-24-14-8-6-12-22(24)25(29)27(3)15-9-10-16-28(20)26(30)21-11-5-7-13-23(21)31-4/h5-8,11-14,19-20H,9-10,15-18H2,1-4H3/t20-/m0/s1
InChIKeyYRDGKBWEKZZIKE-FQEVSTJZSA-N
MW438.57 g/mol
LogP4.50
Rot. Bonds4

About (4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one

(4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (PubChem CID 155990915) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is (4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.

Molecular Properties

Compound Name(4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
PubChem CID155990915
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name(4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
SMILESCOc1ccccc1C(=O)N1CCCCN(C)C(=O)c2ccccc2OC[C@@H]1CC(C)C
InChIInChI=1S/C26H34N2O4/c1-19(2)17-20-18-32-24-14-8-6-12-22(24)25(29)27(3)15-9-10-16-28(20)26(30)21-11-5-7-13-23(21)31-4/h5-8,11-14,19-20H,9-10,15-18H2,1-4H3/t20-/m0/s1
InChIKeyYRDGKBWEKZZIKE-FQEVSTJZSA-N
XLogP4.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one with MolForge

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Related Compounds

(4R)-4-benzyl-5-(2-methoxybenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133066654
(4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078259
(4S)-11-methyl-5-(3-methylbutanoyl)-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133077831
(4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078380
(4S)-10-methyl-4-(2-methylpropyl)-5-(pyrazine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079786
(4S)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133077944
(4S)-5-[2-(3-methoxyphenoxy)acetyl]-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133078599
(4S)-5-[2-(4-chlorophenoxy)acetyl]-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133077825
(4S)-12-(2-methoxyethyl)-5-[2-(2-methoxyphenoxy)acetyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078058
(4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 110062808
(4S)-12-ethyl-5-(2-methoxyacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077872
(4S)-10-ethyl-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079641

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The IUPAC name of (4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (CID 155990915) is (4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.
What is the SMILES notation for (4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The canonical SMILES for (4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is COc1ccccc1C(=O)N1CCCCN(C)C(=O)c2ccccc2OC[C@@H]1CC(C)C.
What is the InChIKey of (4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The InChIKey is YRDGKBWEKZZIKE-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-19(2)17-20-18-32-24-14-8-6-12-22(24)25(29)27(3)15-9-10-16-28(20)26(30)21-11-5-7-13-23(21)31-4/h5-8,11-14,19-20H,9-10,15-18H2,1-4H3/t20-/m0/s1.
What are the key properties of (4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
(4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one has a molecular weight of 438.57 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is sourced from PubChem (CID 155990915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).