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

C27H34N2O3 — CID 133079190

IUPAC(3S,8R)-9-benzoyl-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
SMILESCN1CCCCCCN(C(=O)c2ccccc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C27H34N2O3/c1-28-19-11-2-3-12-20-29(26(30)21-13-5-4-6-14-21)23-16-8-10-18-25(23)32-24-17-9-7-15-22(24)27(28)31/h4-7,9,13-15,17,23,25H,2-3,8,10-12,16,18-20H2,1H3/t23-,25+/m1/s1
InChIKeyKJZSMIGBEJMLML-NOZRDPDXSA-N
MW434.58 g/mol
LogP5.16
Rot. Bonds1

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

(3S,8R)-9-benzoyl-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one (PubChem CID 133079190) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is (3S,8R)-9-benzoyl-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one.

Molecular Properties

Compound Name(3S,8R)-9-benzoyl-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
PubChem CID133079190
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name(3S,8R)-9-benzoyl-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
SMILESCN1CCCCCCN(C(=O)c2ccccc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C27H34N2O3/c1-28-19-11-2-3-12-20-29(26(30)21-13-5-4-6-14-21)23-16-8-10-18-25(23)32-24-17-9-7-15-22(24)27(28)31/h4-7,9,13-15,17,23,25H,2-3,8,10-12,16,18-20H2,1H3/t23-,25+/m1/s1
InChIKeyKJZSMIGBEJMLML-NOZRDPDXSA-N
XLogP5.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,8R)-9-(4-tert-butylbenzoyl)-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133069886
(3S,8R)-9-[3-(dimethylamino)benzoyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 155994645
(3S,8R)-17-methyl-9-(1-methylpyrazole-4-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 155994553
(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)-9-(cyclohexanecarbonyl)-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133077967
(3S,8R)-17-methyl-9-propanoyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 155994630
(3S,8R)-9-(3,3-dimethylbutanoyl)-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133079382
(3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-15-methyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one
CID 155994407
(3S,8R)-14-methyl-9-(2-phenylbutanoyl)-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133071974
(3S,8R)-9-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133077805
(3S,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-17-methyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 155994548
(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

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-9-benzoyl-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one?
The IUPAC name of (3S,8R)-9-benzoyl-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one (CID 133079190) is (3S,8R)-9-benzoyl-16-methyl-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)-9-benzoyl-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one?
The canonical SMILES for (3S,8R)-9-benzoyl-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one is CN1CCCCCCN(C(=O)c2ccccc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O.
What is the InChIKey of (3S,8R)-9-benzoyl-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one?
The InChIKey is KJZSMIGBEJMLML-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-28-19-11-2-3-12-20-29(26(30)21-13-5-4-6-14-21)23-16-8-10-18-25(23)32-24-17-9-7-15-22(24)27(28)31/h4-7,9,13-15,17,23,25H,2-3,8,10-12,16,18-20H2,1H3/t23-,25+/m1/s1.
What are the key properties of (3S,8R)-9-benzoyl-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one?
(3S,8R)-9-benzoyl-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one has a molecular weight of 434.58 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-9-benzoyl-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one is sourced from PubChem (CID 133079190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).