4-[[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]oxy]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid

C47H42F4N4O10 — CID 142730565

IUPAC4-[[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]oxy]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](OC(=O)C(OC(=O)c4ccc(C)cc4)C(OC(=O)c4ccc(C)cc4)C(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1
InChIInChI=1S/C47H42F4N4O10/c1-27-11-15-29(16-12-27)43(58)63-39(42(56)57)40(64-44(59)30-17-13-28(2)14-18-30)45(60)65-41-34-9-6-10-35(48)38(34)52-46(55(41)36-25-31(47(49,50)51)19-20-37(36)62-4)54-23-21-53(22-24-54)32-7-5-8-33(26-32)61-3/h5-20,25-26,39-41H,21-24H2,1-4H3,(H,56,57)/t39?,40?,41-/m0/s1
InChIKeyBPMDXKUTOOQPCV-OILUCNTLSA-N
MW898.86 g/mol
LogP7.89
Rot. Bonds12

About 4-[[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]oxy]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid

4-[[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]oxy]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 142730565) has the molecular formula C47H42F4N4O10 and a molecular weight of 898.86 g/mol. Its IUPAC name is 4-[[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]oxy]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]oxy]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
PubChem CID142730565
Molecular FormulaC47H42F4N4O10
Molecular Weight898.86 g/mol
Exact Mass898.28
IUPAC Name4-[[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]oxy]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](OC(=O)C(OC(=O)c4ccc(C)cc4)C(OC(=O)c4ccc(C)cc4)C(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1
InChIInChI=1S/C47H42F4N4O10/c1-27-11-15-29(16-12-27)43(58)63-39(42(56)57)40(64-44(59)30-17-13-28(2)14-18-30)45(60)65-41-34-9-6-10-35(48)38(34)52-46(55(41)36-25-31(47(49,50)51)19-20-37(36)62-4)54-23-21-53(22-24-54)32-7-5-8-33(26-32)61-3/h5-20,25-26,39-41H,21-24H2,1-4H3,(H,56,57)/t39?,40?,41-/m0/s1
InChIKeyBPMDXKUTOOQPCV-OILUCNTLSA-N
XLogP7.89
TPSA156.74 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.86
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]oxy]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]oxy]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid (CID 142730565) is 4-[[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]oxy]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]oxy]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]oxy]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid is COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](OC(=O)C(OC(=O)c4ccc(C)cc4)C(OC(=O)c4ccc(C)cc4)C(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1.
What is the InChIKey of 4-[[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]oxy]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is BPMDXKUTOOQPCV-OILUCNTLSA-N. The full InChI is InChI=1S/C47H42F4N4O10/c1-27-11-15-29(16-12-27)43(58)63-39(42(56)57)40(64-44(59)30-17-13-28(2)14-18-30)45(60)65-41-34-9-6-10-35(48)38(34)52-46(55(41)36-25-31(47(49,50)51)19-20-37(36)62-4)54-23-21-53(22-24-54)32-7-5-8-33(26-32)61-3/h5-20,25-26,39-41H,21-24H2,1-4H3,(H,56,57)/t39?,40?,41-/m0/s1.
What are the key properties of 4-[[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]oxy]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
4-[[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]oxy]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 898.86 g/mol, XLogP of 7.89, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]oxy]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 142730565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).