5-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C28H24F2N6O2 — CID 169126291

IUPAC5-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCN(C)C(=O)c1cc2n(n1)CCCN(c1ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(F)cc13)C2
InChIInChI=1S/C28H24F2N6O2/c1-34(2)28(38)23-11-17-14-35(8-5-9-36(17)33-23)27-21-13-22(29)24(25(30)26(21)31-15-32-27)20-12-18(37)10-16-6-3-4-7-19(16)20/h3-4,6-7,10-13,15,37H,5,8-9,14H2,1-2H3
InChIKeyQGRXHOZEIIFAPV-UHFFFAOYSA-N
MW514.54 g/mol
LogP4.74
Rot. Bonds3

About 5-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 169126291) has the molecular formula C28H24F2N6O2 and a molecular weight of 514.54 g/mol. Its IUPAC name is 5-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID169126291
Molecular FormulaC28H24F2N6O2
Molecular Weight514.54 g/mol
Exact Mass514.19
IUPAC Name5-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCN(C)C(=O)c1cc2n(n1)CCCN(c1ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(F)cc13)C2
InChIInChI=1S/C28H24F2N6O2/c1-34(2)28(38)23-11-17-14-35(8-5-9-36(17)33-23)27-21-13-22(29)24(25(30)26(21)31-15-32-27)20-12-18(37)10-16-6-3-4-7-19(16)20/h3-4,6-7,10-13,15,37H,5,8-9,14H2,1-2H3
InChIKeyQGRXHOZEIIFAPV-UHFFFAOYSA-N
XLogP4.74
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide with MolForge

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Related Compounds

1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one
CID 135188362
5-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 169126380
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-3-hydroxypropan-1-one
CID 130377699
[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 130377695
4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(1,5-dimethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
CID 175638313
5-[7-bromo-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 169126311
3-[(1R,5S)-3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile
CID 167400022
4-[4-amino-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
CID 170366765
2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid
CID 166080593
4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
CID 175638252
2-amino-N-[1-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-ylquinazolin-2-yl]azetidin-3-yl]-N-methylacetamide
CID 159188840
ethyl 2-[2-[2-[(E)-5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]acetate
CID 139579379

Frequently Asked Questions

What is the IUPAC name of 5-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 169126291) is 5-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CN(C)C(=O)c1cc2n(n1)CCCN(c1ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(F)cc13)C2.
What is the InChIKey of 5-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is QGRXHOZEIIFAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O2/c1-34(2)28(38)23-11-17-14-35(8-5-9-36(17)33-23)27-21-13-22(29)24(25(30)26(21)31-15-32-27)20-12-18(37)10-16-6-3-4-7-19(16)20/h3-4,6-7,10-13,15,37H,5,8-9,14H2,1-2H3.
What are the key properties of 5-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 514.54 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 169126291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).