3-cyclohexyl-17-(2-fluorophenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide

C31H29FN4O — CID 143615913

IUPAC3-cyclohexyl-17-(2-fluorophenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide
SMILESNC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCNc1c-3ccc2[nH]c(-c3ccccc3F)cc12
InChIInChI=1S/C31H29FN4O/c32-24-9-5-4-8-20(24)26-17-23-25(35-26)13-12-22-29(23)34-14-15-36-27-16-19(31(33)37)10-11-21(27)28(30(22)36)18-6-2-1-3-7-18/h4-5,8-13,16-18,34-35H,1-3,6-7,14-15H2,(H2,33,37)
InChIKeyUCARQSYOEDBWSN-UHFFFAOYSA-N
MW492.60 g/mol
LogP7.17
Rot. Bonds3

About 3-cyclohexyl-17-(2-fluorophenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide

3-cyclohexyl-17-(2-fluorophenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide (PubChem CID 143615913) has the molecular formula C31H29FN4O and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-cyclohexyl-17-(2-fluorophenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide.

Molecular Properties

Compound Name3-cyclohexyl-17-(2-fluorophenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide
PubChem CID143615913
Molecular FormulaC31H29FN4O
Molecular Weight492.60 g/mol
Exact Mass492.23
IUPAC Name3-cyclohexyl-17-(2-fluorophenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide
SMILESNC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCNc1c-3ccc2[nH]c(-c3ccccc3F)cc12
InChIInChI=1S/C31H29FN4O/c32-24-9-5-4-8-20(24)26-17-23-25(35-26)13-12-22-29(23)34-14-15-36-27-16-19(31(33)37)10-11-21(27)28(30(22)36)18-6-2-1-3-7-18/h4-5,8-13,16-18,34-35H,1-3,6-7,14-15H2,(H2,33,37)
InChIKeyUCARQSYOEDBWSN-UHFFFAOYSA-N
XLogP7.17
TPSA75.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-cyclohexyl-17-(2-fluorophenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide with MolForge

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Related Compounds

3-cyclohexyl-17-(4-methoxyphenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide
CID 143615946
3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
CID 59664938
3-cyclohexyl-17-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide
CID 143615835
3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid
CID 25269188
3-cyclohexyl-17-[(2Z,6Z)-8-methyl-4,5-dihydroazocin-7-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
CID 143615842
3-cyclohexyl-18-[3-(trifluoromethylsulfanyl)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxamide
CID 143615929
4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 89299626
3-cyclohexyl-16-(3-methylpyrazin-2-yl)-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid
CID 59664855
3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-10,18-diazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
CID 59664807
methyl 19-cyclohexyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 68699880
18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 59665006
5-[2-(1-chloropiperidin-3-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 89054567

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-17-(2-fluorophenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide?
The IUPAC name of 3-cyclohexyl-17-(2-fluorophenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide (CID 143615913) is 3-cyclohexyl-17-(2-fluorophenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide.
What is the SMILES notation for 3-cyclohexyl-17-(2-fluorophenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide?
The canonical SMILES for 3-cyclohexyl-17-(2-fluorophenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide is NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCNc1c-3ccc2[nH]c(-c3ccccc3F)cc12.
What is the InChIKey of 3-cyclohexyl-17-(2-fluorophenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide?
The InChIKey is UCARQSYOEDBWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O/c32-24-9-5-4-8-20(24)26-17-23-25(35-26)13-12-22-29(23)34-14-15-36-27-16-19(31(33)37)10-11-21(27)28(30(22)36)18-6-2-1-3-7-18/h4-5,8-13,16-18,34-35H,1-3,6-7,14-15H2,(H2,33,37).
What are the key properties of 3-cyclohexyl-17-(2-fluorophenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide?
3-cyclohexyl-17-(2-fluorophenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 7.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-17-(2-fluorophenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide is sourced from PubChem (CID 143615913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).