1-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-4-(2-methoxyethyl)piperazine-2-carboxylic acid

C35H37Cl2FN4O8 — CID 168975580

IUPAC1-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-4-(2-methoxyethyl)piperazine-2-carboxylic acid
SMILESCOCCN1CCN(c2cc(Cl)c(C(=O)N3COc4c(cccc4-c4cc(N5CCOCC5)c(C(=O)OC)cc4F)C3)c(Cl)c2)C(C(=O)O)C1
InChIInChI=1S/C35H37Cl2FN4O8/c1-47-11-8-39-6-7-42(30(19-39)34(44)45)22-14-26(36)31(27(37)15-22)33(43)41-18-21-4-3-5-23(32(21)50-20-41)24-17-29(40-9-12-49-13-10-40)25(16-28(24)38)35(46)48-2/h3-5,14-17,30H,6-13,18-20H2,1-2H3,(H,44,45)
InChIKeyJZWSQWXPTJLCSR-UHFFFAOYSA-N
MW731.61 g/mol
LogP4.64
Rot. Bonds9

About 1-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-4-(2-methoxyethyl)piperazine-2-carboxylic acid

1-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-4-(2-methoxyethyl)piperazine-2-carboxylic acid (PubChem CID 168975580) has the molecular formula C35H37Cl2FN4O8 and a molecular weight of 731.61 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-4-(2-methoxyethyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-4-(2-methoxyethyl)piperazine-2-carboxylic acid
PubChem CID168975580
Molecular FormulaC35H37Cl2FN4O8
Molecular Weight731.61 g/mol
Exact Mass730.20
IUPAC Name1-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-4-(2-methoxyethyl)piperazine-2-carboxylic acid
SMILESCOCCN1CCN(c2cc(Cl)c(C(=O)N3COc4c(cccc4-c4cc(N5CCOCC5)c(C(=O)OC)cc4F)C3)c(Cl)c2)C(C(=O)O)C1
InChIInChI=1S/C35H37Cl2FN4O8/c1-47-11-8-39-6-7-42(30(19-39)34(44)45)22-14-26(36)31(27(37)15-22)33(43)41-18-21-4-3-5-23(32(21)50-20-41)24-17-29(40-9-12-49-13-10-40)25(16-28(24)38)35(46)48-2/h3-5,14-17,30H,6-13,18-20H2,1-2H3,(H,44,45)
InChIKeyJZWSQWXPTJLCSR-UHFFFAOYSA-N
XLogP4.64
TPSA121.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.61
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-4-(2-methoxyethyl)piperazine-2-carboxylic acid with MolForge

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Related Compounds

4-[3-[2,6-dichloro-4-[1-(2-methoxyethyl)piperidin-4-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid
CID 168975594
4-[3-[2,6-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid
CID 170017552
methyl 4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoate
CID 170015844
4-[3-[2,6-dichloro-4-(4-methoxypiperidin-1-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
CID 170017521
tert-butyl (2R,5S)-4-[3,5-dichloro-4-[8-[2-fluoro-4-methoxycarbonyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-2,5-dimethylpiperazine-1-carboxylate
CID 168975690
4-[3-[2,6-dichloro-4-[3-methoxy-3-(methoxymethyl)azetidin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 168975565
4-[3-[2,6-dichloro-4-[(2S)-2,4-dimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 168975522
4-[3-(2,6-dichloro-4-fluorobenzoyl)-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 168975682
4-[3-[2,6-dichloro-4-(6,6-dimethoxy-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 168975438
methyl 4-[3-[2-chloro-4-(2,6-diazaspiro[3.3]heptan-2-yl)-6-ethylbenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoate
CID 170014752
4-[3-[2,6-dichloro-4-(3-ethoxy-3-methylazetidin-1-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 168975581
4-[3-[2,6-dichloro-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)benzoic acid
CID 170018004

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-4-(2-methoxyethyl)piperazine-2-carboxylic acid?
The IUPAC name of 1-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-4-(2-methoxyethyl)piperazine-2-carboxylic acid (CID 168975580) is 1-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-4-(2-methoxyethyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-4-(2-methoxyethyl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-4-(2-methoxyethyl)piperazine-2-carboxylic acid is COCCN1CCN(c2cc(Cl)c(C(=O)N3COc4c(cccc4-c4cc(N5CCOCC5)c(C(=O)OC)cc4F)C3)c(Cl)c2)C(C(=O)O)C1.
What is the InChIKey of 1-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-4-(2-methoxyethyl)piperazine-2-carboxylic acid?
The InChIKey is JZWSQWXPTJLCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2FN4O8/c1-47-11-8-39-6-7-42(30(19-39)34(44)45)22-14-26(36)31(27(37)15-22)33(43)41-18-21-4-3-5-23(32(21)50-20-41)24-17-29(40-9-12-49-13-10-40)25(16-28(24)38)35(46)48-2/h3-5,14-17,30H,6-13,18-20H2,1-2H3,(H,44,45).
What are the key properties of 1-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-4-(2-methoxyethyl)piperazine-2-carboxylic acid?
1-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-4-(2-methoxyethyl)piperazine-2-carboxylic acid has a molecular weight of 731.61 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-4-(2-methoxyethyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 168975580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).