2-ethyl-5-(4-fluoropentyl)-9-piperidin-4-yl-6-oxa-9,12,16,17,20-pentazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraene

C26H43FN6O — CID 137061192

IUPAC2-ethyl-5-(4-fluoropentyl)-9-piperidin-4-yl-6-oxa-9,12,16,17,20-pentazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraene
SMILESCCC1CCC(CCCC(C)F)OCCN(C2CCNCC2)CCNc2ccn3ncc1c3n2
InChIInChI=1S/C26H43FN6O/c1-3-21-7-8-23(6-4-5-20(2)27)34-18-17-32(22-9-12-28-13-10-22)16-14-29-25-11-15-33-26(31-25)24(21)19-30-33/h11,15,19-23,28H,3-10,12-14,16-18H2,1-2H3,(H,29,31)
InChIKeyZTUKQGJBDSETJT-UHFFFAOYSA-N
MW474.67 g/mol
LogP4.40
Rot. Bonds6

About 2-ethyl-5-(4-fluoropentyl)-9-piperidin-4-yl-6-oxa-9,12,16,17,20-pentazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraene

2-ethyl-5-(4-fluoropentyl)-9-piperidin-4-yl-6-oxa-9,12,16,17,20-pentazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraene (PubChem CID 137061192) has the molecular formula C26H43FN6O and a molecular weight of 474.67 g/mol. Its IUPAC name is 2-ethyl-5-(4-fluoropentyl)-9-piperidin-4-yl-6-oxa-9,12,16,17,20-pentazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraene.

Molecular Properties

Compound Name2-ethyl-5-(4-fluoropentyl)-9-piperidin-4-yl-6-oxa-9,12,16,17,20-pentazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraene
PubChem CID137061192
Molecular FormulaC26H43FN6O
Molecular Weight474.67 g/mol
Exact Mass474.35
IUPAC Name2-ethyl-5-(4-fluoropentyl)-9-piperidin-4-yl-6-oxa-9,12,16,17,20-pentazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraene
SMILESCCC1CCC(CCCC(C)F)OCCN(C2CCNCC2)CCNc2ccn3ncc1c3n2
InChIInChI=1S/C26H43FN6O/c1-3-21-7-8-23(6-4-5-20(2)27)34-18-17-32(22-9-12-28-13-10-22)16-14-29-25-11-15-33-26(31-25)24(21)19-30-33/h11,15,19-23,28H,3-10,12-14,16-18H2,1-2H3,(H,29,31)
InChIKeyZTUKQGJBDSETJT-UHFFFAOYSA-N
XLogP4.40
TPSA66.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-ethyl-5-(4-fluoropentyl)-9-piperidin-4-yl-6-oxa-9,12,16,17,20-pentazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraene with MolForge

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Related Compounds

(2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(11-ethyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine
CID 68103030
(2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-5-(11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-5-yl)oxan-3-amine
CID 70305116
N'-[3-(3-butyl-5-fluoro-5-methylcyclooctyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-piperidin-4-ylethane-1,2-diamine
CID 123822958
5-[(2R)-2-[2-(2-aminoethoxy)-5-fluoro-3,4-dihydropyridin-3-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-amine
CID 156375677
N-(oxan-4-yl)-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 162571507
5-[(3S,6S)-6-(methoxymethyl)piperidin-3-yl]-3-(2-methyl-3,4-dihydropyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71198874
5-Methyl-8-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,7.018,21]tricosa-1(21),15(22),16,19-tetraene
CID 137098426
(9S)-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),3,5,17(24),18,21-hexaene
CID 163899112
3-(Oxan-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 117103181
3-(Oxan-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 117103216
3-(Oxan-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 117103223
4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-(2-propan-2-yloxan-3-yl)pyrimidin-2-amine
CID 128123431

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(4-fluoropentyl)-9-piperidin-4-yl-6-oxa-9,12,16,17,20-pentazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraene?
The IUPAC name of 2-ethyl-5-(4-fluoropentyl)-9-piperidin-4-yl-6-oxa-9,12,16,17,20-pentazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraene (CID 137061192) is 2-ethyl-5-(4-fluoropentyl)-9-piperidin-4-yl-6-oxa-9,12,16,17,20-pentazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraene.
What is the SMILES notation for 2-ethyl-5-(4-fluoropentyl)-9-piperidin-4-yl-6-oxa-9,12,16,17,20-pentazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraene?
The canonical SMILES for 2-ethyl-5-(4-fluoropentyl)-9-piperidin-4-yl-6-oxa-9,12,16,17,20-pentazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraene is CCC1CCC(CCCC(C)F)OCCN(C2CCNCC2)CCNc2ccn3ncc1c3n2.
What is the InChIKey of 2-ethyl-5-(4-fluoropentyl)-9-piperidin-4-yl-6-oxa-9,12,16,17,20-pentazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraene?
The InChIKey is ZTUKQGJBDSETJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43FN6O/c1-3-21-7-8-23(6-4-5-20(2)27)34-18-17-32(22-9-12-28-13-10-22)16-14-29-25-11-15-33-26(31-25)24(21)19-30-33/h11,15,19-23,28H,3-10,12-14,16-18H2,1-2H3,(H,29,31).
What are the key properties of 2-ethyl-5-(4-fluoropentyl)-9-piperidin-4-yl-6-oxa-9,12,16,17,20-pentazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraene?
2-ethyl-5-(4-fluoropentyl)-9-piperidin-4-yl-6-oxa-9,12,16,17,20-pentazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraene has a molecular weight of 474.67 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(4-fluoropentyl)-9-piperidin-4-yl-6-oxa-9,12,16,17,20-pentazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraene is sourced from PubChem (CID 137061192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).