3-fluoro-7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(7-methyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-9H-fluorene-1-carboxamide

C33H28FN3O4 — CID 158565816

IUPAC3-fluoro-7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(7-methyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-9H-fluorene-1-carboxamide
SMILESCc1ccc2c(=O)n(-c3cccc(-c4c(F)cc(C(N)=O)c5c4-c4ccc(C(C)(C)O)cc4C5)c3C)c(=O)[nH]c2c1
InChIInChI=1S/C33H28FN3O4/c1-16-8-10-22-26(12-16)36-32(40)37(31(22)39)27-7-5-6-20(17(27)2)29-25(34)15-24(30(35)38)23-14-18-13-19(33(3,4)41)9-11-21(18)28(23)29/h5-13,15,41H,14H2,1-4H3,(H2,35,38)(H,36,40)
InChIKeyKFJNUAGRZHTJOB-UHFFFAOYSA-N
MW549.60 g/mol
LogP5.00
Rot. Bonds4

About 3-fluoro-7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(7-methyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-9H-fluorene-1-carboxamide

3-fluoro-7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(7-methyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-9H-fluorene-1-carboxamide (PubChem CID 158565816) has the molecular formula C33H28FN3O4 and a molecular weight of 549.60 g/mol. Its IUPAC name is 3-fluoro-7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(7-methyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-9H-fluorene-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(7-methyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-9H-fluorene-1-carboxamide
PubChem CID158565816
Molecular FormulaC33H28FN3O4
Molecular Weight549.60 g/mol
Exact Mass549.21
IUPAC Name3-fluoro-7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(7-methyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-9H-fluorene-1-carboxamide
SMILESCc1ccc2c(=O)n(-c3cccc(-c4c(F)cc(C(N)=O)c5c4-c4ccc(C(C)(C)O)cc4C5)c3C)c(=O)[nH]c2c1
InChIInChI=1S/C33H28FN3O4/c1-16-8-10-22-26(12-16)36-32(40)37(31(22)39)27-7-5-6-20(17(27)2)29-25(34)15-24(30(35)38)23-14-18-13-19(33(3,4)41)9-11-21(18)28(23)29/h5-13,15,41H,14H2,1-4H3,(H2,35,38)(H,36,40)
InChIKeyKFJNUAGRZHTJOB-UHFFFAOYSA-N
XLogP5.00
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-[3-(8-fluoro-6-methyl-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide;bis(3-fluoro-4-[3-(8-fluoro-6-methyl-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide);3-fluoro-7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(7-methyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-9H-fluorene-1-carboxamide
CID 158565815
4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-cyano-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide;3-fluoro-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide;3-fluoro-4-[3-(8-fluoro-6-methyl-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide
CID 159908510
3-fluoro-4-[3-(7-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide
CID 134365684
7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-fluorene-1-carboxamide
CID 158520648
(7S)-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-fluorene-1-carboxamide;4-[2-chloro-3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide;4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-3-methyl-9H-fluorene-1-carboxamide;(7S)-3-fluoro-4-[3-[8-fluoro-2,4-dioxo-1-(trideuteriomethyl)quinazolin-3-yl]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-fluorene-1-carboxamide;methane
CID 159208770
3-chloro-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 137429145
4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-cyano-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide
CID 149407985
3-fluoro-4-[3-(7-fluoro-2,4-dioxo-4aH-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 127053890
4-[3-(3,4-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 59375151
4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 141366090
4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 141366015
(7S)-3-fluoro-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 86582336

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(7-methyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-9H-fluorene-1-carboxamide?
The IUPAC name of 3-fluoro-7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(7-methyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-9H-fluorene-1-carboxamide (CID 158565816) is 3-fluoro-7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(7-methyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-9H-fluorene-1-carboxamide.
What is the SMILES notation for 3-fluoro-7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(7-methyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-9H-fluorene-1-carboxamide?
The canonical SMILES for 3-fluoro-7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(7-methyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-9H-fluorene-1-carboxamide is Cc1ccc2c(=O)n(-c3cccc(-c4c(F)cc(C(N)=O)c5c4-c4ccc(C(C)(C)O)cc4C5)c3C)c(=O)[nH]c2c1.
What is the InChIKey of 3-fluoro-7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(7-methyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-9H-fluorene-1-carboxamide?
The InChIKey is KFJNUAGRZHTJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN3O4/c1-16-8-10-22-26(12-16)36-32(40)37(31(22)39)27-7-5-6-20(17(27)2)29-25(34)15-24(30(35)38)23-14-18-13-19(33(3,4)41)9-11-21(18)28(23)29/h5-13,15,41H,14H2,1-4H3,(H2,35,38)(H,36,40).
What are the key properties of 3-fluoro-7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(7-methyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-9H-fluorene-1-carboxamide?
3-fluoro-7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(7-methyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-9H-fluorene-1-carboxamide has a molecular weight of 549.60 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(7-methyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-9H-fluorene-1-carboxamide is sourced from PubChem (CID 158565816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).