(3S,8R)-16-ethyl-9-(2-methoxybenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one

C29H38N2O4 — CID 155994250

IUPAC(3S,8R)-16-ethyl-9-(2-methoxybenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
SMILESCCN1CCCCCCN(C(=O)c2ccccc2OC)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C29H38N2O4/c1-3-30-20-12-4-5-13-21-31(29(33)22-14-6-9-17-25(22)34-2)24-16-8-11-19-27(24)35-26-18-10-7-15-23(26)28(30)32/h6-7,9-10,14-15,17-18,24,27H,3-5,8,11-13,16,19-21H2,1-2H3/t24-,27+/m1/s1
InChIKeyAOQZKUKUDCRHKV-SQHAQQRYSA-N
MW478.63 g/mol
LogP5.56
Rot. Bonds3

About (3S,8R)-16-ethyl-9-(2-methoxybenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one

(3S,8R)-16-ethyl-9-(2-methoxybenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one (PubChem CID 155994250) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is (3S,8R)-16-ethyl-9-(2-methoxybenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one.

Molecular Properties

Compound Name(3S,8R)-16-ethyl-9-(2-methoxybenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
PubChem CID155994250
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name(3S,8R)-16-ethyl-9-(2-methoxybenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
SMILESCCN1CCCCCCN(C(=O)c2ccccc2OC)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C29H38N2O4/c1-3-30-20-12-4-5-13-21-31(29(33)22-14-6-9-17-25(22)34-2)24-16-8-11-19-27(24)35-26-18-10-7-15-23(26)28(30)32/h6-7,9-10,14-15,17-18,24,27H,3-5,8,11-13,16,19-21H2,1-2H3/t24-,27+/m1/s1
InChIKeyAOQZKUKUDCRHKV-SQHAQQRYSA-N
XLogP5.56
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,8R)-16-ethyl-9-(2-methoxybenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one with MolForge

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Related Compounds

(3S,8R)-9-(2-bromobenzoyl)-14-ethyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133069903
(3S,8R)-9-(2,6-difluorobenzoyl)-14-ethyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133069847
(3S,8R)-9-(3-cyclopentylpropanoyl)-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one
CID 155994391
(3S,8R)-9-(3,3-dimethylbutanoyl)-16-ethyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133080296
(3S,8R)-17-ethyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 133079452
(3S,8R)-9-[3-(4-chlorophenyl)propanoyl]-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one
CID 133077909
(3S,8R)-9-(2,4-difluorobenzoyl)-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133070016
(3S,8R)-16-methyl-9-(2-methylbenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133077789
(3S,8R)-16-propyl-9-(pyrimidine-2-carbonyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133078085
(3S,8R)-9-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 133078218
(3S,8R)-9-pentanoyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133066964
(3S,8R)-17-propyl-9-(2-propylpyrazole-3-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 133079540

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-16-ethyl-9-(2-methoxybenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one?
The IUPAC name of (3S,8R)-16-ethyl-9-(2-methoxybenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one (CID 155994250) is (3S,8R)-16-ethyl-9-(2-methoxybenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one.
What is the SMILES notation for (3S,8R)-16-ethyl-9-(2-methoxybenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one?
The canonical SMILES for (3S,8R)-16-ethyl-9-(2-methoxybenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one is CCN1CCCCCCN(C(=O)c2ccccc2OC)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O.
What is the InChIKey of (3S,8R)-16-ethyl-9-(2-methoxybenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one?
The InChIKey is AOQZKUKUDCRHKV-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-3-30-20-12-4-5-13-21-31(29(33)22-14-6-9-17-25(22)34-2)24-16-8-11-19-27(24)35-26-18-10-7-15-23(26)28(30)32/h6-7,9-10,14-15,17-18,24,27H,3-5,8,11-13,16,19-21H2,1-2H3/t24-,27+/m1/s1.
What are the key properties of (3S,8R)-16-ethyl-9-(2-methoxybenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one?
(3S,8R)-16-ethyl-9-(2-methoxybenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one has a molecular weight of 478.63 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-16-ethyl-9-(2-methoxybenzoyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one is sourced from PubChem (CID 155994250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).