(8R)-8-(4-tert-butylphenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one

C20H19N7O2 — CID 136831359

IUPAC(8R)-8-(4-tert-butylphenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESCC(C)(C)c1ccc([C@@H]2c3c(-c4ccco4)n[nH]c(=O)c3Nc3nnnn32)cc1
InChIInChI=1S/C20H19N7O2/c1-20(2,3)12-8-6-11(7-9-12)17-14-15(13-5-4-10-29-13)22-23-18(28)16(14)21-19-24-25-26-27(17)19/h4-10,17H,1-3H3,(H,23,28)(H,21,24,26)/t17-/m1/s1
InChIKeyMUBUWNQUXYHOLW-QGZVFWFLSA-N
MW389.42 g/mol
LogP3.01
Rot. Bonds2

About (8R)-8-(4-tert-butylphenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one

(8R)-8-(4-tert-butylphenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (PubChem CID 136831359) has the molecular formula C20H19N7O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is (8R)-8-(4-tert-butylphenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one.

Molecular Properties

Compound Name(8R)-8-(4-tert-butylphenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
PubChem CID136831359
Molecular FormulaC20H19N7O2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name(8R)-8-(4-tert-butylphenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESCC(C)(C)c1ccc([C@@H]2c3c(-c4ccco4)n[nH]c(=O)c3Nc3nnnn32)cc1
InChIInChI=1S/C20H19N7O2/c1-20(2,3)12-8-6-11(7-9-12)17-14-15(13-5-4-10-29-13)22-23-18(28)16(14)21-19-24-25-26-27(17)19/h4-10,17H,1-3H3,(H,23,28)(H,21,24,26)/t17-/m1/s1
InChIKeyMUBUWNQUXYHOLW-QGZVFWFLSA-N
XLogP3.01
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (8R)-8-(4-tert-butylphenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one with MolForge

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Related Compounds

(8R)-8-(4-bromophenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831355
(8R)-8-(4-tert-butylphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136822629
(8R)-8-(4-tert-butylphenyl)-10-(4-chlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136822637
(8R)-8-(4-tert-butylphenyl)-10-(2,4-dichlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076296
(8R)-10-(furan-2-yl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076168
(8S)-8-(4-tert-butylphenyl)-10-(3,4-dimethoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831320
8,10-bis(4-methylphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715334
(8S)-10-(3-methoxyphenyl)-8-(4-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831252
(8S)-8,10-bis(4-bromophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137157658
8-(4-bromophenyl)-10-phenyl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715314
8-(4-ethylphenyl)-10-phenyl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715315
(8R)-8-(4-methoxyphenyl)-10-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076190

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(4-tert-butylphenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The IUPAC name of (8R)-8-(4-tert-butylphenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (CID 136831359) is (8R)-8-(4-tert-butylphenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one.
What is the SMILES notation for (8R)-8-(4-tert-butylphenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The canonical SMILES for (8R)-8-(4-tert-butylphenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is CC(C)(C)c1ccc([C@@H]2c3c(-c4ccco4)n[nH]c(=O)c3Nc3nnnn32)cc1.
What is the InChIKey of (8R)-8-(4-tert-butylphenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The InChIKey is MUBUWNQUXYHOLW-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19N7O2/c1-20(2,3)12-8-6-11(7-9-12)17-14-15(13-5-4-10-29-13)22-23-18(28)16(14)21-19-24-25-26-27(17)19/h4-10,17H,1-3H3,(H,23,28)(H,21,24,26)/t17-/m1/s1.
What are the key properties of (8R)-8-(4-tert-butylphenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
(8R)-8-(4-tert-butylphenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one has a molecular weight of 389.42 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(4-tert-butylphenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is sourced from PubChem (CID 136831359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).