(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

C27H42N2O3 — CID 133080296

IUPAC(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
SMILESCCN1CCCCCCN(C(=O)CC(C)(C)C)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C27H42N2O3/c1-5-28-18-12-6-7-13-19-29(25(30)20-27(2,3)4)22-15-9-11-17-24(22)32-23-16-10-8-14-21(23)26(28)31/h8,10,14,16,22,24H,5-7,9,11-13,15,17-20H2,1-4H3/t22-,24+/m1/s1
InChIKeyRPFCBLWFJWCIMH-VWNXMTODSA-N
MW442.64 g/mol
LogP5.68
Rot. Bonds2

About (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

(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 (PubChem CID 133080296) has the molecular formula C27H42N2O3 and a molecular weight of 442.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133080296
Molecular FormulaC27H42N2O3
Molecular Weight442.64 g/mol
Exact Mass442.32
IUPAC Name(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
SMILESCCN1CCCCCCN(C(=O)CC(C)(C)C)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C27H42N2O3/c1-5-28-18-12-6-7-13-19-29(25(30)20-27(2,3)4)22-15-9-11-17-24(22)32-23-16-10-8-14-21(23)26(28)31/h8,10,14,16,22,24H,5-7,9,11-13,15,17-20H2,1-4H3/t22-,24+/m1/s1
InChIKeyRPFCBLWFJWCIMH-VWNXMTODSA-N
XLogP5.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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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-(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)-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)-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)-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
(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-(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)-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-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)-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-imidazol-1-ylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133078301

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCCCCCN(C(=O)CC(C)(C)C)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O.
What is the InChIKey of (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?
The InChIKey is RPFCBLWFJWCIMH-VWNXMTODSA-N. The full InChI is InChI=1S/C27H42N2O3/c1-5-28-18-12-6-7-13-19-29(25(30)20-27(2,3)4)22-15-9-11-17-24(22)32-23-16-10-8-14-21(23)26(28)31/h8,10,14,16,22,24H,5-7,9,11-13,15,17-20H2,1-4H3/t22-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 442.64 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133080296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).