(11S)-11-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one

C26H29F3N6O — CID 143397526

IUPAC(11S)-11-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
SMILESCC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(Cc3ccccc3C(F)(F)F)CC2NC1=O
InChIInChI=1S/C26H29F3N6O/c1-16(2)23-25(36)32-22-15-34(13-17-7-3-5-9-19(17)26(27,28)29)11-12-35(22)14-21-30-20-10-6-4-8-18(20)24(31-21)33-23/h3-10,16,22-23H,11-15H2,1-2H3,(H,32,36)(H,30,31,33)/t22?,23-/m0/s1
InChIKeyHHVGRGHEYCUZKI-WCSIJFPASA-N
MW498.55 g/mol
LogP3.86
Rot. Bonds3

About (11S)-11-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one

(11S)-11-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one (PubChem CID 143397526) has the molecular formula C26H29F3N6O and a molecular weight of 498.55 g/mol. Its IUPAC name is (11S)-11-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one.

Molecular Properties

Compound Name(11S)-11-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
PubChem CID143397526
Molecular FormulaC26H29F3N6O
Molecular Weight498.55 g/mol
Exact Mass498.24
IUPAC Name(11S)-11-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
SMILESCC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(Cc3ccccc3C(F)(F)F)CC2NC1=O
InChIInChI=1S/C26H29F3N6O/c1-16(2)23-25(36)32-22-15-34(13-17-7-3-5-9-19(17)26(27,28)29)11-12-35(22)14-21-30-20-10-6-4-8-18(20)24(31-21)33-23/h3-10,16,22-23H,11-15H2,1-2H3,(H,32,36)(H,30,31,33)/t22?,23-/m0/s1
InChIKeyHHVGRGHEYCUZKI-WCSIJFPASA-N
XLogP3.86
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11S)-11-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one with MolForge

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Related Compounds

(11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397120
(11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397748
(11S)-6-(9H-fluoren-2-ylmethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397233
(11S)-6-(2,3-dihydro-1H-inden-2-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397649
6-(3-methylcyclopentyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 78040276
4-[(11S)-10-oxo-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile
CID 71221691
(12S)-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-11-one
CID 143397876
4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile
CID 143397767
N,N-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 90269557
(12S)-6-[(3-methoxyphenyl)methyl]-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaene
CID 143397064
2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136782802
(11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(1-iodopropan-2-yl)-N-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),8,13(21),14,16,18-hexaene-6-carboxamide
CID 162582841

Frequently Asked Questions

What is the IUPAC name of (11S)-11-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one?
The IUPAC name of (11S)-11-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one (CID 143397526) is (11S)-11-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one.
What is the SMILES notation for (11S)-11-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one?
The canonical SMILES for (11S)-11-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one is CC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(Cc3ccccc3C(F)(F)F)CC2NC1=O.
What is the InChIKey of (11S)-11-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one?
The InChIKey is HHVGRGHEYCUZKI-WCSIJFPASA-N. The full InChI is InChI=1S/C26H29F3N6O/c1-16(2)23-25(36)32-22-15-34(13-17-7-3-5-9-19(17)26(27,28)29)11-12-35(22)14-21-30-20-10-6-4-8-18(20)24(31-21)33-23/h3-10,16,22-23H,11-15H2,1-2H3,(H,32,36)(H,30,31,33)/t22?,23-/m0/s1.
What are the key properties of (11S)-11-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one?
(11S)-11-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one has a molecular weight of 498.55 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one is sourced from PubChem (CID 143397526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).