(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

C28H36N2O3 — CID 133071974

IUPAC(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
SMILESCCC(C(=O)N1CCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21)c1ccccc1
InChIInChI=1S/C28H36N2O3/c1-3-22(21-13-5-4-6-14-21)28(32)30-20-12-11-19-29(2)27(31)23-15-7-9-17-25(23)33-26-18-10-8-16-24(26)30/h4-7,9,13-15,17,22,24,26H,3,8,10-12,16,18-20H2,1-2H3/t22?,24-,26+/m1/s1
InChIKeyCNANFUHNEQEZRH-JSEKMOOESA-N
MW448.61 g/mol
LogP5.26
Rot. Bonds3

About (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

(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 (PubChem CID 133071974) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133071974
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name(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
SMILESCCC(C(=O)N1CCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21)c1ccccc1
InChIInChI=1S/C28H36N2O3/c1-3-22(21-13-5-4-6-14-21)28(32)30-20-12-11-19-29(2)27(31)23-15-7-9-17-25(23)33-26-18-10-8-16-24(26)30/h4-7,9,13-15,17,22,24,26H,3,8,10-12,16,18-20H2,1-2H3/t22?,24-,26+/m1/s1
InChIKeyCNANFUHNEQEZRH-JSEKMOOESA-N
XLogP5.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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-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-(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-(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)-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-(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-[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)-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-[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)-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)-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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C(=O)N1CCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is CNANFUHNEQEZRH-JSEKMOOESA-N. The full InChI is InChI=1S/C28H36N2O3/c1-3-22(21-13-5-4-6-14-21)28(32)30-20-12-11-19-29(2)27(31)23-15-7-9-17-25(23)33-26-18-10-8-16-24(26)30/h4-7,9,13-15,17,22,24,26H,3,8,10-12,16,18-20H2,1-2H3/t22?,24-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.61 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133071974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).