7-(1,2-dihydroxyethyl)-4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide

C30H23FN4O4 — CID 46833815

IUPAC7-(1,2-dihydroxyethyl)-4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide
SMILESCc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(O)CO)ccc4c23)cccc1-n1cnc2ccc(F)cc2c1=O
InChIInChI=1S/C30H23FN4O4/c1-15-18(3-2-4-25(15)35-14-33-23-10-6-17(31)12-22(23)30(35)39)19-8-9-21(29(32)38)28-27(19)20-7-5-16(26(37)13-36)11-24(20)34-28/h2-12,14,26,34,36-37H,13H2,1H3,(H2,32,38)
InChIKeyYEHLSDJVCGOMHS-UHFFFAOYSA-N
MW522.54 g/mol
LogP4.26
Rot. Bonds5

About 7-(1,2-dihydroxyethyl)-4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide

7-(1,2-dihydroxyethyl)-4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide (PubChem CID 46833815) has the molecular formula C30H23FN4O4 and a molecular weight of 522.54 g/mol. Its IUPAC name is 7-(1,2-dihydroxyethyl)-4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name7-(1,2-dihydroxyethyl)-4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide
PubChem CID46833815
Molecular FormulaC30H23FN4O4
Molecular Weight522.54 g/mol
Exact Mass522.17
IUPAC Name7-(1,2-dihydroxyethyl)-4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide
SMILESCc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(O)CO)ccc4c23)cccc1-n1cnc2ccc(F)cc2c1=O
InChIInChI=1S/C30H23FN4O4/c1-15-18(3-2-4-25(15)35-14-33-23-10-6-17(31)12-22(23)30(35)39)19-8-9-21(29(32)38)28-27(19)20-7-5-16(26(37)13-36)11-24(20)34-28/h2-12,14,26,34,36-37H,13H2,1H3,(H2,32,38)
InChIKeyYEHLSDJVCGOMHS-UHFFFAOYSA-N
XLogP4.26
TPSA134.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(1,2-dihydroxyethyl)-4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide?
The IUPAC name of 7-(1,2-dihydroxyethyl)-4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide (CID 46833815) is 7-(1,2-dihydroxyethyl)-4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide.
What is the SMILES notation for 7-(1,2-dihydroxyethyl)-4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide?
The canonical SMILES for 7-(1,2-dihydroxyethyl)-4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide is Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(O)CO)ccc4c23)cccc1-n1cnc2ccc(F)cc2c1=O.
What is the InChIKey of 7-(1,2-dihydroxyethyl)-4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide?
The InChIKey is YEHLSDJVCGOMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN4O4/c1-15-18(3-2-4-25(15)35-14-33-23-10-6-17(31)12-22(23)30(35)39)19-8-9-21(29(32)38)28-27(19)20-7-5-16(26(37)13-36)11-24(20)34-28/h2-12,14,26,34,36-37H,13H2,1H3,(H2,32,38).
What are the key properties of 7-(1,2-dihydroxyethyl)-4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide?
7-(1,2-dihydroxyethyl)-4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide has a molecular weight of 522.54 g/mol, XLogP of 4.26, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,2-dihydroxyethyl)-4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide is sourced from PubChem (CID 46833815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).