16-methyl-2-(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one

C20H15F3N2O — CID 102337692

IUPAC16-methyl-2-(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one
SMILESCc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2ccccc2C31C(F)(F)F
InChIInChI=1S/C20H15F3N2O/c1-11-6-7-16-14(10-11)12-8-9-25-18(26)13-4-2-3-5-15(13)19(25,17(12)24-16)20(21,22)23/h2-7,10,24H,8-9H2,1H3
InChIKeyPTVIMCGXILRLCS-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.29
Rot. Bonds

About 16-methyl-2-(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one

16-methyl-2-(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one (PubChem CID 102337692) has the molecular formula C20H15F3N2O and a molecular weight of 356.35 g/mol. Its IUPAC name is 16-methyl-2-(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one.

Molecular Properties

Compound Name16-methyl-2-(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one
PubChem CID102337692
Molecular FormulaC20H15F3N2O
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Name16-methyl-2-(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one
SMILESCc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2ccccc2C31C(F)(F)F
InChIInChI=1S/C20H15F3N2O/c1-11-6-7-16-14(10-11)12-8-9-25-18(26)13-4-2-3-5-15(13)19(25,17(12)24-16)20(21,22)23/h2-7,10,24H,8-9H2,1H3
InChIKeyPTVIMCGXILRLCS-UHFFFAOYSA-N
XLogP4.29
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 16-methyl-2-(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one with MolForge

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Related Compounds

2,18-bis(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one
CID 102337691
2-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
CID 12620465
(2S,3R)-3-ethyl-2,3,12-trimethyl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-5-one
CID 7358795
(1R)-1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 92966422
(11bR)-11b-methyl-6,11-dihydro-5H-indolizino[8,7-b]indol-3-one
CID 23789353
2,5-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaene
CID 72722580
(1R)-6-methyl-1'-prop-2-enylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 28592883
2-methyl-4-[2-(trifluoromethyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3772048
(1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one
CID 139092958
(2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 7091133
(1R)-6-methyl-1'-pentylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 8016693
4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3530714

Frequently Asked Questions

What is the IUPAC name of 16-methyl-2-(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one?
The IUPAC name of 16-methyl-2-(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one (CID 102337692) is 16-methyl-2-(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one.
What is the SMILES notation for 16-methyl-2-(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one?
The canonical SMILES for 16-methyl-2-(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one is Cc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2ccccc2C31C(F)(F)F.
What is the InChIKey of 16-methyl-2-(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one?
The InChIKey is PTVIMCGXILRLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O/c1-11-6-7-16-14(10-11)12-8-9-25-18(26)13-4-2-3-5-15(13)19(25,17(12)24-16)20(21,22)23/h2-7,10,24H,8-9H2,1H3.
What are the key properties of 16-methyl-2-(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one?
16-methyl-2-(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one has a molecular weight of 356.35 g/mol, XLogP of 4.29, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-2-(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one is sourced from PubChem (CID 102337692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).