N-[7-fluoro-6-(5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)isoquinolin-3-yl]-6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-amine

C26H27FN6O — CID 166707934

IUPACN-[7-fluoro-6-(5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)isoquinolin-3-yl]-6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-amine
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CCN(C)CC5)ncc3cc2F)cnc2c1CCCO2
InChIInChI=1S/C26H27FN6O/c1-16-20-4-3-9-34-26(20)29-15-22(16)21-10-17-12-24(28-14-18(17)11-23(21)27)30-25-13-19-5-6-32(2)7-8-33(19)31-25/h10-15H,3-9H2,1-2H3,(H,28,30,31)
InChIKeyZOPYDCLKPAPGSW-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.50
Rot. Bonds3

About N-[7-fluoro-6-(5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)isoquinolin-3-yl]-6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-amine

N-[7-fluoro-6-(5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)isoquinolin-3-yl]-6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-amine (PubChem CID 166707934) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[7-fluoro-6-(5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)isoquinolin-3-yl]-6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-amine.

Molecular Properties

Compound NameN-[7-fluoro-6-(5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)isoquinolin-3-yl]-6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-amine
PubChem CID166707934
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC NameN-[7-fluoro-6-(5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)isoquinolin-3-yl]-6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-amine
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CCN(C)CC5)ncc3cc2F)cnc2c1CCCO2
InChIInChI=1S/C26H27FN6O/c1-16-20-4-3-9-34-26(20)29-15-22(16)21-10-17-12-24(28-14-18(17)11-23(21)27)30-25-13-19-5-6-32(2)7-8-33(19)31-25/h10-15H,3-9H2,1-2H3,(H,28,30,31)
InChIKeyZOPYDCLKPAPGSW-UHFFFAOYSA-N
XLogP4.50
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[7-fluoro-6-(5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)isoquinolin-3-yl]-6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-fluoro-6-(5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)isoquinolin-3-yl]-6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-amine?
The IUPAC name of N-[7-fluoro-6-(5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)isoquinolin-3-yl]-6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-amine (CID 166707934) is N-[7-fluoro-6-(5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)isoquinolin-3-yl]-6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-amine.
What is the SMILES notation for N-[7-fluoro-6-(5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)isoquinolin-3-yl]-6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-amine?
The canonical SMILES for N-[7-fluoro-6-(5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)isoquinolin-3-yl]-6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-amine is Cc1c(-c2cc3cc(Nc4cc5n(n4)CCN(C)CC5)ncc3cc2F)cnc2c1CCCO2.
What is the InChIKey of N-[7-fluoro-6-(5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)isoquinolin-3-yl]-6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-amine?
The InChIKey is ZOPYDCLKPAPGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-16-20-4-3-9-34-26(20)29-15-22(16)21-10-17-12-24(28-14-18(17)11-23(21)27)30-25-13-19-5-6-32(2)7-8-33(19)31-25/h10-15H,3-9H2,1-2H3,(H,28,30,31).
What are the key properties of N-[7-fluoro-6-(5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)isoquinolin-3-yl]-6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-amine?
N-[7-fluoro-6-(5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)isoquinolin-3-yl]-6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-amine has a molecular weight of 458.54 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-fluoro-6-(5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)isoquinolin-3-yl]-6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-amine is sourced from PubChem (CID 166707934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).