(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-phenylmethoxycarbonylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

C33H32ClF2N5O5 — CID 135387614

IUPAC(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-phenylmethoxycarbonylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)O)C[C@@H]3C)nc(C3CN(C(=O)OCc4ccccc4)C3)nc2c1F
InChIInChI=1S/C33H32ClF2N5O5/c1-18-14-41(32(42)43)19(2)13-40(18)31-22-12-23(34)26(27-24(35)10-7-11-25(27)45-3)28(36)29(22)37-30(38-31)21-15-39(16-21)33(44)46-17-20-8-5-4-6-9-20/h4-12,18-19,21H,13-17H2,1-3H3,(H,42,43)/t18-,19+/m0/s1
InChIKeyOLTOOTJWAJKKOZ-RBUKOAKNSA-N
MW652.10 g/mol
LogP6.55
Rot. Bonds6

About (2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-phenylmethoxycarbonylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-phenylmethoxycarbonylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 135387614) has the molecular formula C33H32ClF2N5O5 and a molecular weight of 652.10 g/mol. Its IUPAC name is (2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-phenylmethoxycarbonylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-phenylmethoxycarbonylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID135387614
Molecular FormulaC33H32ClF2N5O5
Molecular Weight652.10 g/mol
Exact Mass651.21
IUPAC Name(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-phenylmethoxycarbonylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)O)C[C@@H]3C)nc(C3CN(C(=O)OCc4ccccc4)C3)nc2c1F
InChIInChI=1S/C33H32ClF2N5O5/c1-18-14-41(32(42)43)19(2)13-40(18)31-22-12-23(34)26(27-24(35)10-7-11-25(27)45-3)28(36)29(22)37-30(38-31)21-15-39(16-21)33(44)46-17-20-8-5-4-6-9-20/h4-12,18-19,21H,13-17H2,1-3H3,(H,42,43)/t18-,19+/m0/s1
InChIKeyOLTOOTJWAJKKOZ-RBUKOAKNSA-N
XLogP6.55
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.10
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-phenylmethoxycarbonylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-phenylmethoxycarbonylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 135387614) is (2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-phenylmethoxycarbonylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-phenylmethoxycarbonylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-phenylmethoxycarbonylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is COc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)O)C[C@@H]3C)nc(C3CN(C(=O)OCc4ccccc4)C3)nc2c1F.
What is the InChIKey of (2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-phenylmethoxycarbonylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is OLTOOTJWAJKKOZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C33H32ClF2N5O5/c1-18-14-41(32(42)43)19(2)13-40(18)31-22-12-23(34)26(27-24(35)10-7-11-25(27)45-3)28(36)29(22)37-30(38-31)21-15-39(16-21)33(44)46-17-20-8-5-4-6-9-20/h4-12,18-19,21H,13-17H2,1-3H3,(H,42,43)/t18-,19+/m0/s1.
What are the key properties of (2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-phenylmethoxycarbonylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-phenylmethoxycarbonylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 652.10 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(1-phenylmethoxycarbonylazetidin-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 135387614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).