(2S)-2-[2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorophenoxy]butanoic acid

C29H26ClF4N3O5 — CID 146547026

IUPAC(2S)-2-[2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorophenoxy]butanoic acid
SMILESCC[C@H](Oc1ccc(F)c(CN2C(=O)N(C)C(C)c3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)c1Cl)C(=O)O
InChIInChI=1S/C29H26ClF4N3O5/c1-4-24(28(39)40)42-25-8-7-20(32)19(26(25)30)13-37-23-9-15(5-6-17(23)14(2)36(3)29(37)41)27(38)35-12-18-21(33)10-16(31)11-22(18)34/h5-11,14,24H,4,12-13H2,1-3H3,(H,35,38)(H,39,40)/t14?,24-/m0/s1
InChIKeyICCCWLATEFWTLP-UUTCKOJZSA-N
MW607.99 g/mol
LogP6.20
Rot. Bonds9

About (2S)-2-[2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorophenoxy]butanoic acid

(2S)-2-[2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorophenoxy]butanoic acid (PubChem CID 146547026) has the molecular formula C29H26ClF4N3O5 and a molecular weight of 607.99 g/mol. Its IUPAC name is (2S)-2-[2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorophenoxy]butanoic acid
PubChem CID146547026
Molecular FormulaC29H26ClF4N3O5
Molecular Weight607.99 g/mol
Exact Mass607.15
IUPAC Name(2S)-2-[2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorophenoxy]butanoic acid
SMILESCC[C@H](Oc1ccc(F)c(CN2C(=O)N(C)C(C)c3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)c1Cl)C(=O)O
InChIInChI=1S/C29H26ClF4N3O5/c1-4-24(28(39)40)42-25-8-7-20(32)19(26(25)30)13-37-23-9-15(5-6-17(23)14(2)36(3)29(37)41)27(38)35-12-18-21(33)10-16(31)11-22(18)34/h5-11,14,24H,4,12-13H2,1-3H3,(H,35,38)(H,39,40)/t14?,24-/m0/s1
InChIKeyICCCWLATEFWTLP-UUTCKOJZSA-N
XLogP6.20
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.99
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorophenoxy]butanoic acid with MolForge

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Related Compounds

2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid
CID 175026429
1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502649
1-[(3-carbamoyl-2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546779
(4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546725
[2-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,4-difluorophenyl] dihydrogen phosphate
CID 146546776
1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146547077
1-[(4-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502772
(4S)-1-[(3-carbamoyl-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546867
[3-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-2,4-difluorophenoxy]methyl dihydrogen phosphate
CID 146602002
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546982
(4S)-1-[[4-[(2S)-2,3-dihydroxypropoxy]-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546726
(4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502808

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorophenoxy]butanoic acid?
The IUPAC name of (2S)-2-[2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorophenoxy]butanoic acid (CID 146547026) is (2S)-2-[2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorophenoxy]butanoic acid.
What is the SMILES notation for (2S)-2-[2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorophenoxy]butanoic acid?
The canonical SMILES for (2S)-2-[2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorophenoxy]butanoic acid is CC[C@H](Oc1ccc(F)c(CN2C(=O)N(C)C(C)c3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)c1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorophenoxy]butanoic acid?
The InChIKey is ICCCWLATEFWTLP-UUTCKOJZSA-N. The full InChI is InChI=1S/C29H26ClF4N3O5/c1-4-24(28(39)40)42-25-8-7-20(32)19(26(25)30)13-37-23-9-15(5-6-17(23)14(2)36(3)29(37)41)27(38)35-12-18-21(33)10-16(31)11-22(18)34/h5-11,14,24H,4,12-13H2,1-3H3,(H,35,38)(H,39,40)/t14?,24-/m0/s1.
What are the key properties of (2S)-2-[2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorophenoxy]butanoic acid?
(2S)-2-[2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorophenoxy]butanoic acid has a molecular weight of 607.99 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorophenoxy]butanoic acid is sourced from PubChem (CID 146547026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).