(3S,8R)-17-methyl-9-propanoyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one

C24H36N2O3 — CID 155994630

IUPAC(3S,8R)-17-methyl-9-propanoyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
SMILESCCC(=O)N1CCCCCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21
InChIInChI=1S/C24H36N2O3/c1-3-23(27)26-18-12-6-4-5-11-17-25(2)24(28)19-13-7-9-15-21(19)29-22-16-10-8-14-20(22)26/h7,9,13,15,20,22H,3-6,8,10-12,14,16-18H2,1-2H3/t20-,22+/m1/s1
InChIKeyLCVWFLJULSLEEV-IRLDBZIGSA-N
MW400.56 g/mol
LogP4.65
Rot. Bonds1

About (3S,8R)-17-methyl-9-propanoyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one

(3S,8R)-17-methyl-9-propanoyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one (PubChem CID 155994630) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is (3S,8R)-17-methyl-9-propanoyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one.

Molecular Properties

Compound Name(3S,8R)-17-methyl-9-propanoyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
PubChem CID155994630
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name(3S,8R)-17-methyl-9-propanoyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
SMILESCCC(=O)N1CCCCCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21
InChIInChI=1S/C24H36N2O3/c1-3-23(27)26-18-12-6-4-5-11-17-25(2)24(28)19-13-7-9-15-21(19)29-22-16-10-8-14-20(22)26/h7,9,13,15,20,22H,3-6,8,10-12,14,16-18H2,1-2H3/t20-,22+/m1/s1
InChIKeyLCVWFLJULSLEEV-IRLDBZIGSA-N
XLogP4.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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-(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)-9-benzoyl-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133079190
(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)-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-[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)-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-(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)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133078317
(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)-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-pentanoyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133066964

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-17-methyl-9-propanoyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The IUPAC name of (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) is (3S,8R)-17-methyl-9-propanoyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one.
What is the SMILES notation for (3S,8R)-17-methyl-9-propanoyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The canonical SMILES for (3S,8R)-17-methyl-9-propanoyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one is CCC(=O)N1CCCCCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21.
What is the InChIKey of (3S,8R)-17-methyl-9-propanoyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The InChIKey is LCVWFLJULSLEEV-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-3-23(27)26-18-12-6-4-5-11-17-25(2)24(28)19-13-7-9-15-21(19)29-22-16-10-8-14-20(22)26/h7,9,13,15,20,22H,3-6,8,10-12,14,16-18H2,1-2H3/t20-,22+/m1/s1.
What are the key properties of (3S,8R)-17-methyl-9-propanoyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
(3S,8R)-17-methyl-9-propanoyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one has a molecular weight of 400.56 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-17-methyl-9-propanoyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one is sourced from PubChem (CID 155994630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).