2-[[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C23H22FN7O — CID 135345094

IUPAC2-[[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1cccc(F)c1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC4)ncc2c(N)n1
InChIInChI=1S/C23H22FN7O/c1-13-4-3-5-17(24)22(13)18-8-14-9-19(26-11-16(14)23(25)27-18)28-20-10-15-6-7-30(2)21(32)12-31(15)29-20/h3-5,8-11H,6-7,12H2,1-2H3,(H2,25,27)(H,26,28,29)
InChIKeyMTPSVTIHUBHGQN-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.28
Rot. Bonds3

About 2-[[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135345094) has the molecular formula C23H22FN7O and a molecular weight of 431.48 g/mol. Its IUPAC name is 2-[[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID135345094
Molecular FormulaC23H22FN7O
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name2-[[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1cccc(F)c1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC4)ncc2c(N)n1
InChIInChI=1S/C23H22FN7O/c1-13-4-3-5-17(24)22(13)18-8-14-9-19(26-11-16(14)23(25)27-18)28-20-10-15-6-7-30(2)21(32)12-31(15)29-20/h3-5,8-11H,6-7,12H2,1-2H3,(H2,25,27)(H,26,28,29)
InChIKeyMTPSVTIHUBHGQN-UHFFFAOYSA-N
XLogP3.28
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135345094) is 2-[[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1cccc(F)c1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC4)ncc2c(N)n1.
What is the InChIKey of 2-[[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is MTPSVTIHUBHGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O/c1-13-4-3-5-17(24)22(13)18-8-14-9-19(26-11-16(14)23(25)27-18)28-20-10-15-6-7-30(2)21(32)12-31(15)29-20/h3-5,8-11H,6-7,12H2,1-2H3,(H2,25,27)(H,26,28,29).
What are the key properties of 2-[[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 431.48 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135345094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).