[4-[2-amino-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

C26H23FN10O — CID 56960964

IUPAC[4-[2-amino-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCc1cn(C2CCN(C(=O)c3ncn[nH]3)CC2)c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c12
InChIInChI=1S/C26H23FN10O/c1-14-12-36(18-4-6-35(7-5-18)26(38)23-30-13-31-34-23)25-21(14)22(28)37-24(33-25)19(11-32-37)16-8-15-9-17(27)2-3-20(15)29-10-16/h2-3,8-13,18H,4-7,28H2,1H3,(H,30,31,34)
InChIKeyNQCWOXXWOPPPRS-UHFFFAOYSA-N
MW510.54 g/mol
LogP3.52
Rot. Bonds3

About [4-[2-amino-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

[4-[2-amino-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 56960964) has the molecular formula C26H23FN10O and a molecular weight of 510.54 g/mol. Its IUPAC name is [4-[2-amino-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[2-amino-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID56960964
Molecular FormulaC26H23FN10O
Molecular Weight510.54 g/mol
Exact Mass510.20
IUPAC Name[4-[2-amino-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCc1cn(C2CCN(C(=O)c3ncn[nH]3)CC2)c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c12
InChIInChI=1S/C26H23FN10O/c1-14-12-36(18-4-6-35(7-5-18)26(38)23-30-13-31-34-23)25-21(14)22(28)37-24(33-25)19(11-32-37)16-8-15-9-17(27)2-3-20(15)29-10-16/h2-3,8-13,18H,4-7,28H2,1H3,(H,30,31,34)
InChIKeyNQCWOXXWOPPPRS-UHFFFAOYSA-N
XLogP3.52
TPSA135.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[2-amino-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [4-[2-amino-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 56960964) is [4-[2-amino-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [4-[2-amino-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [4-[2-amino-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is Cc1cn(C2CCN(C(=O)c3ncn[nH]3)CC2)c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c12.
What is the InChIKey of [4-[2-amino-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is NQCWOXXWOPPPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN10O/c1-14-12-36(18-4-6-35(7-5-18)26(38)23-30-13-31-34-23)25-21(14)22(28)37-24(33-25)19(11-32-37)16-8-15-9-17(27)2-3-20(15)29-10-16/h2-3,8-13,18H,4-7,28H2,1H3,(H,30,31,34).
What are the key properties of [4-[2-amino-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[4-[2-amino-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 510.54 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 56960964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).