1-[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]-2-hydroxyethanone

C25H24FN7O2 — CID 56960963

IUPAC1-[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]-2-hydroxyethanone
SMILESCc1cn(C2CCN(C(=O)CO)CC2)c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c12
InChIInChI=1S/C25H24FN7O2/c1-14-12-32(18-4-6-31(7-5-18)21(35)13-34)25-22(14)23(27)33-24(30-25)19(11-29-33)16-8-15-9-17(26)2-3-20(15)28-10-16/h2-3,8-12,18,34H,4-7,13,27H2,1H3
InChIKeyFASOOHSZWODUFS-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.08
Rot. Bonds3

About 1-[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]-2-hydroxyethanone

1-[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]-2-hydroxyethanone (PubChem CID 56960963) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is 1-[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]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[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]-2-hydroxyethanone
PubChem CID56960963
Molecular FormulaC25H24FN7O2
Molecular Weight473.51 g/mol
Exact Mass473.20
IUPAC Name1-[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]-2-hydroxyethanone
SMILESCc1cn(C2CCN(C(=O)CO)CC2)c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c12
InChIInChI=1S/C25H24FN7O2/c1-14-12-32(18-4-6-31(7-5-18)21(35)13-34)25-22(14)23(27)33-24(30-25)19(11-29-33)16-8-15-9-17(26)2-3-20(15)28-10-16/h2-3,8-12,18,34H,4-7,13,27H2,1H3
InChIKeyFASOOHSZWODUFS-UHFFFAOYSA-N
XLogP3.08
TPSA114.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[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]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]-2-hydroxyethanone?
The IUPAC name of 1-[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]-2-hydroxyethanone (CID 56960963) is 1-[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]-2-hydroxyethanone.
What is the SMILES notation for 1-[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]-2-hydroxyethanone?
The canonical SMILES for 1-[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]-2-hydroxyethanone is Cc1cn(C2CCN(C(=O)CO)CC2)c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c12.
What is the InChIKey of 1-[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]-2-hydroxyethanone?
The InChIKey is FASOOHSZWODUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O2/c1-14-12-32(18-4-6-31(7-5-18)21(35)13-34)25-22(14)23(27)33-24(30-25)19(11-29-33)16-8-15-9-17(26)2-3-20(15)28-10-16/h2-3,8-12,18,34H,4-7,13,27H2,1H3.
What are the key properties of 1-[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]-2-hydroxyethanone?
1-[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]-2-hydroxyethanone has a molecular weight of 473.51 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-2-hydroxyethanone is sourced from PubChem (CID 56960963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).