(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

C29H38N2O3 — CID 133069886

IUPAC(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
SMILESCN1CCCCN(C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C29H38N2O3/c1-29(2,3)22-17-15-21(16-18-22)27(32)31-20-10-9-19-30(4)28(33)23-11-5-7-13-25(23)34-26-14-8-6-12-24(26)31/h5,7,11,13,15-18,24,26H,6,8-10,12,14,19-20H2,1-4H3/t24-,26+/m1/s1
InChIKeyRMYKDFPUCDWLDW-RSXGOPAZSA-N
MW462.63 g/mol
LogP5.68
Rot. Bonds1

About (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

(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 (PubChem CID 133069886) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133069886
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name(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
SMILESCN1CCCCN(C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C29H38N2O3/c1-29(2,3)22-17-15-21(16-18-22)27(32)31-20-10-9-19-30(4)28(33)23-11-5-7-13-25(23)34-26-14-8-6-12-24(26)31/h5,7,11,13,15-18,24,26H,6,8-10,12,14,19-20H2,1-4H3/t24-,26+/m1/s1
InChIKeyRMYKDFPUCDWLDW-RSXGOPAZSA-N
XLogP5.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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)-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-(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-[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-propanoyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 155994630
(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-(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-(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCCCN(C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O.
What is the InChIKey of (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?
The InChIKey is RMYKDFPUCDWLDW-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-29(2,3)22-17-15-21(16-18-22)27(32)31-20-10-9-19-30(4)28(33)23-11-5-7-13-25(23)34-26-14-8-6-12-24(26)31/h5,7,11,13,15-18,24,26H,6,8-10,12,14,19-20H2,1-4H3/t24-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.63 g/mol, XLogP of 5.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133069886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).