2-[3-[2-chloro-3-[[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile

C38H32ClN7O3 — CID 175787364

IUPAC2-[3-[2-chloro-3-[[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
SMILESCc1c(-c2nc3cc(CN4CCCC4)cc(C#N)c3o2)cccc1-c1cccc(Nc2nccc3cc(CN4CCOC4=O)cnc23)c1Cl
InChIInChI=1S/C38H32ClN7O3/c1-23-28(6-4-7-29(23)37-44-32-18-24(21-45-12-2-3-13-45)16-27(19-40)35(32)49-37)30-8-5-9-31(33(30)39)43-36-34-26(10-11-41-36)17-25(20-42-34)22-46-14-15-48-38(46)47/h4-11,16-18,20H,2-3,12-15,21-22H2,1H3,(H,41,43)
InChIKeyNTUNPZUSRRGEHN-UHFFFAOYSA-N
MW670.17 g/mol
LogP8.23
Rot. Bonds8

About 2-[3-[2-chloro-3-[[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile

2-[3-[2-chloro-3-[[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile (PubChem CID 175787364) has the molecular formula C38H32ClN7O3 and a molecular weight of 670.17 g/mol. Its IUPAC name is 2-[3-[2-chloro-3-[[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name2-[3-[2-chloro-3-[[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
PubChem CID175787364
Molecular FormulaC38H32ClN7O3
Molecular Weight670.17 g/mol
Exact Mass669.23
IUPAC Name2-[3-[2-chloro-3-[[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
SMILESCc1c(-c2nc3cc(CN4CCCC4)cc(C#N)c3o2)cccc1-c1cccc(Nc2nccc3cc(CN4CCOC4=O)cnc23)c1Cl
InChIInChI=1S/C38H32ClN7O3/c1-23-28(6-4-7-29(23)37-44-32-18-24(21-45-12-2-3-13-45)16-27(19-40)35(32)49-37)30-8-5-9-31(33(30)39)43-36-34-26(10-11-41-36)17-25(20-42-34)22-46-14-15-48-38(46)47/h4-11,16-18,20H,2-3,12-15,21-22H2,1H3,(H,41,43)
InChIKeyNTUNPZUSRRGEHN-UHFFFAOYSA-N
XLogP8.23
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.17
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-[2-chloro-3-[[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile with MolForge

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Related Compounds

2-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 135176366
2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 175787398
1-[[2-[3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135147837
2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 175787406
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 135147785
(3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135147787
(3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;dihydrobromide
CID 155794534
2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile
CID 175787370
N-[2-chloro-3-[2-chloro-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-amine
CID 135174096
(2S)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 135148064
2-[3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile
CID 175787394
2-[3-[3-[[7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 135148859

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-chloro-3-[[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 2-[3-[2-chloro-3-[[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile (CID 175787364) is 2-[3-[2-chloro-3-[[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 2-[3-[2-chloro-3-[[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 2-[3-[2-chloro-3-[[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile is Cc1c(-c2nc3cc(CN4CCCC4)cc(C#N)c3o2)cccc1-c1cccc(Nc2nccc3cc(CN4CCOC4=O)cnc23)c1Cl.
What is the InChIKey of 2-[3-[2-chloro-3-[[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?
The InChIKey is NTUNPZUSRRGEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32ClN7O3/c1-23-28(6-4-7-29(23)37-44-32-18-24(21-45-12-2-3-13-45)16-27(19-40)35(32)49-37)30-8-5-9-31(33(30)39)43-36-34-26(10-11-41-36)17-25(20-42-34)22-46-14-15-48-38(46)47/h4-11,16-18,20H,2-3,12-15,21-22H2,1H3,(H,41,43).
What are the key properties of 2-[3-[2-chloro-3-[[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?
2-[3-[2-chloro-3-[[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile has a molecular weight of 670.17 g/mol, XLogP of 8.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-chloro-3-[[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 175787364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).