N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-5-pyridin-4-yl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine

C21H25FN6O — CID 165174790

IUPACN-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-5-pyridin-4-yl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
SMILESCc1nc2c3c(c(NCC4(F)CCNCC4)nn2c1-c1ccncc1)CCCO3
InChIInChI=1S/C21H25FN6O/c1-14-17(15-4-8-23-9-5-15)28-20(26-14)18-16(3-2-12-29-18)19(27-28)25-13-21(22)6-10-24-11-7-21/h4-5,8-9,24H,2-3,6-7,10-13H2,1H3,(H,25,27)
InChIKeyWCMZQRLRKAOCSG-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.93
Rot. Bonds4

About N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-5-pyridin-4-yl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine

N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-5-pyridin-4-yl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine (PubChem CID 165174790) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-5-pyridin-4-yl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine.

Molecular Properties

Compound NameN-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-5-pyridin-4-yl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
PubChem CID165174790
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC NameN-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-5-pyridin-4-yl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
SMILESCc1nc2c3c(c(NCC4(F)CCNCC4)nn2c1-c1ccncc1)CCCO3
InChIInChI=1S/C21H25FN6O/c1-14-17(15-4-8-23-9-5-15)28-20(26-14)18-16(3-2-12-29-18)19(27-28)25-13-21(22)6-10-24-11-7-21/h4-5,8-9,24H,2-3,6-7,10-13H2,1H3,(H,25,27)
InChIKeyWCMZQRLRKAOCSG-UHFFFAOYSA-N
XLogP2.93
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-5-pyridin-4-yl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine with MolForge

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Related Compounds

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N-((6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-7-methoxy-1,5-naphthyridin-4-amine
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7-methoxy-N-((6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-1,5-naphthyridin-4-amine
CID 45487864
10-Methoxy-5-methyl-3-(2-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
CID 46199794
10-Methoxy-5-methyl-3-(4-methyl-3-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
CID 46199795
10-Methoxy-5-methyl-3-(3-methyl-4-pyridinyl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
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N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-[2-(1,2,4-triazol-1-yl)ethoxy]-1,5-naphthyridin-4-amine
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[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-3-yl]methanamine
CID 89914582

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-5-pyridin-4-yl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The IUPAC name of N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-5-pyridin-4-yl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine (CID 165174790) is N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-5-pyridin-4-yl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine.
What is the SMILES notation for N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-5-pyridin-4-yl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The canonical SMILES for N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-5-pyridin-4-yl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine is Cc1nc2c3c(c(NCC4(F)CCNCC4)nn2c1-c1ccncc1)CCCO3.
What is the InChIKey of N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-5-pyridin-4-yl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The InChIKey is WCMZQRLRKAOCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-14-17(15-4-8-23-9-5-15)28-20(26-14)18-16(3-2-12-29-18)19(27-28)25-13-21(22)6-10-24-11-7-21/h4-5,8-9,24H,2-3,6-7,10-13H2,1H3,(H,25,27).
What are the key properties of N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-5-pyridin-4-yl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-5-pyridin-4-yl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine has a molecular weight of 396.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-5-pyridin-4-yl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine is sourced from PubChem (CID 165174790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).