(3S,8R)-9-(2,4-difluorobenzoyl)-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one

C27H32F2N2O3 — CID 133070016

IUPAC(3S,8R)-9-(2,4-difluorobenzoyl)-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
SMILESCCCN1CCCCN(C(=O)c2ccc(F)cc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C27H32F2N2O3/c1-2-15-30-16-7-8-17-31(27(33)20-14-13-19(28)18-22(20)29)23-10-4-6-12-25(23)34-24-11-5-3-9-21(24)26(30)32/h3,5,9,11,13-14,18,23,25H,2,4,6-8,10,12,15-17H2,1H3/t23-,25+/m1/s1
InChIKeyQPKGQTRRXIEARQ-NOZRDPDXSA-N
MW470.56 g/mol
LogP5.44
Rot. Bonds3

About (3S,8R)-9-(2,4-difluorobenzoyl)-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one

(3S,8R)-9-(2,4-difluorobenzoyl)-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one (PubChem CID 133070016) has the molecular formula C27H32F2N2O3 and a molecular weight of 470.56 g/mol. Its IUPAC name is (3S,8R)-9-(2,4-difluorobenzoyl)-14-propyl-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-(2,4-difluorobenzoyl)-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
PubChem CID133070016
Molecular FormulaC27H32F2N2O3
Molecular Weight470.56 g/mol
Exact Mass470.24
IUPAC Name(3S,8R)-9-(2,4-difluorobenzoyl)-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
SMILESCCCN1CCCCN(C(=O)c2ccc(F)cc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C27H32F2N2O3/c1-2-15-30-16-7-8-17-31(27(33)20-14-13-19(28)18-22(20)29)23-10-4-6-12-25(23)34-24-11-5-3-9-21(24)26(30)32/h3,5,9,11,13-14,18,23,25H,2,4,6-8,10,12,15-17H2,1H3/t23-,25+/m1/s1
InChIKeyQPKGQTRRXIEARQ-NOZRDPDXSA-N
XLogP5.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,8R)-9-(2,4-difluorobenzoyl)-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one with MolForge

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Related Compounds

(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-(2,4-difluorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133070021
(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)-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)-17-propyl-9-(2-propylpyrazole-3-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 133079540
(3S,8R)-16-propyl-9-(pyrimidine-4-carbonyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133078279
(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-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 133077826
(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-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 133078218
(3S,8R)-9-(4-fluoro-2-methylphenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133070078

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-9-(2,4-difluorobenzoyl)-14-propyl-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-(2,4-difluorobenzoyl)-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one (CID 133070016) is (3S,8R)-9-(2,4-difluorobenzoyl)-14-propyl-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-(2,4-difluorobenzoyl)-14-propyl-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-(2,4-difluorobenzoyl)-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one is CCCN1CCCCN(C(=O)c2ccc(F)cc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O.
What is the InChIKey of (3S,8R)-9-(2,4-difluorobenzoyl)-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
The InChIKey is QPKGQTRRXIEARQ-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H32F2N2O3/c1-2-15-30-16-7-8-17-31(27(33)20-14-13-19(28)18-22(20)29)23-10-4-6-12-25(23)34-24-11-5-3-9-21(24)26(30)32/h3,5,9,11,13-14,18,23,25H,2,4,6-8,10,12,15-17H2,1H3/t23-,25+/m1/s1.
What are the key properties of (3S,8R)-9-(2,4-difluorobenzoyl)-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
(3S,8R)-9-(2,4-difluorobenzoyl)-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one has a molecular weight of 470.56 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-9-(2,4-difluorobenzoyl)-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one is sourced from PubChem (CID 133070016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).