4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide

C28H21FN6O3 — CID 86763016

IUPAC4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide
SMILESCn1cc(-c2cc3c(-c4cccc(-n5cnc6ccc(F)cc6c5=O)c4CO)ccc(C(N)=O)c3[nH]2)cn1
InChIInChI=1S/C28H21FN6O3/c1-34-12-15(11-32-34)24-10-20-18(6-7-19(27(30)37)26(20)33-24)17-3-2-4-25(22(17)13-36)35-14-31-23-8-5-16(29)9-21(23)28(35)38/h2-12,14,33,36H,13H2,1H3,(H2,30,37)
InChIKeyVYHPGQJSHYLYTR-UHFFFAOYSA-N
MW508.51 g/mol
LogP3.66
Rot. Bonds5

About 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide

4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide (PubChem CID 86763016) has the molecular formula C28H21FN6O3 and a molecular weight of 508.51 g/mol. Its IUPAC name is 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide
PubChem CID86763016
Molecular FormulaC28H21FN6O3
Molecular Weight508.51 g/mol
Exact Mass508.17
IUPAC Name4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide
SMILESCn1cc(-c2cc3c(-c4cccc(-n5cnc6ccc(F)cc6c5=O)c4CO)ccc(C(N)=O)c3[nH]2)cn1
InChIInChI=1S/C28H21FN6O3/c1-34-12-15(11-32-34)24-10-20-18(6-7-19(27(30)37)26(20)33-24)17-3-2-4-25(22(17)13-36)35-14-31-23-8-5-16(29)9-21(23)28(35)38/h2-12,14,33,36H,13H2,1H3,(H2,30,37)
InChIKeyVYHPGQJSHYLYTR-UHFFFAOYSA-N
XLogP3.66
TPSA131.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

9H-Carbazole-1-carboxamide, 7-(1,2-dihydroxyethyl)-4-[3-(6-fluoro-4-oxo-3(4H)-quinazolinyl)-2-methylphenyl]-
CID 46833815
4-[2-Fluoro-3-(4-Oxoquinazolin-3(4h)-Yl)phenyl]-7-(2-Hydroxypropan-2-Yl)-9h-Carbazole-1-Carboxamide
CID 121499156
4-(3-(6-Fluoro-1-oxoisoindolin-2-yl)-2-methylphenyl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 46220516
4-[3-(8-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 70647721
7-(hydroxymethyl)-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-9H-carbazole-1-carboxamide
CID 70647727
7-(2-hydroxypropan-2-yl)-4-(2-methyl-3-(4-oxo-3,4-dihydroquinazolin-3-yl)phenyl)-9H-carbazole-1-carboxamide
CID 70647728
4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 141366015
4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 141366090
4-[3-(5-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 141366112
3-[(1-Acetylindole-3-carbonyl)amino]-5-(1-methylindazol-5-yl)benzoic acid
CID 141736374
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrazole-4-carboxamide
CID 71008623
US10246457, Example 9
CID 122603862

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide?
The IUPAC name of 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide (CID 86763016) is 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide is Cn1cc(-c2cc3c(-c4cccc(-n5cnc6ccc(F)cc6c5=O)c4CO)ccc(C(N)=O)c3[nH]2)cn1.
What is the InChIKey of 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide?
The InChIKey is VYHPGQJSHYLYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6O3/c1-34-12-15(11-32-34)24-10-20-18(6-7-19(27(30)37)26(20)33-24)17-3-2-4-25(22(17)13-36)35-14-31-23-8-5-16(29)9-21(23)28(35)38/h2-12,14,33,36H,13H2,1H3,(H2,30,37).
What are the key properties of 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide?
4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide has a molecular weight of 508.51 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 86763016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).