N-[3-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]propyl]-2-hydroxybenzamide

C35H39ClFN7O5S — CID 174226698

IUPACN-[3-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]propyl]-2-hydroxybenzamide
SMILESCS(=O)(=O)NCCN1CCN(C(CCNC(=O)c2ccccc2O)c2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1
InChIInChI=1S/C35H39ClFN7O5S/c1-50(47,48)41-12-13-42-14-16-43(17-15-42)31(9-11-39-35(46)26-4-2-3-5-33(26)45)30-21-25(8-10-38-30)44-18-19-49-34-23-40-29(22-32(34)44)27-20-24(36)6-7-28(27)37/h2-8,10,20-23,31,41,45H,9,11-19H2,1H3,(H,39,46)
InChIKeyAQRDHRIGZMSPSK-UHFFFAOYSA-N
MW724.26 g/mol
LogP4.20
Rot. Bonds12

About N-[3-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]propyl]-2-hydroxybenzamide

N-[3-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]propyl]-2-hydroxybenzamide (PubChem CID 174226698) has the molecular formula C35H39ClFN7O5S and a molecular weight of 724.26 g/mol. Its IUPAC name is N-[3-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]propyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]propyl]-2-hydroxybenzamide
PubChem CID174226698
Molecular FormulaC35H39ClFN7O5S
Molecular Weight724.26 g/mol
Exact Mass723.24
IUPAC NameN-[3-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]propyl]-2-hydroxybenzamide
SMILESCS(=O)(=O)NCCN1CCN(C(CCNC(=O)c2ccccc2O)c2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1
InChIInChI=1S/C35H39ClFN7O5S/c1-50(47,48)41-12-13-42-14-16-43(17-15-42)31(9-11-39-35(46)26-4-2-3-5-33(26)45)30-21-25(8-10-38-30)44-18-19-49-34-23-40-29(22-32(34)44)27-20-24(36)6-7-28(27)37/h2-8,10,20-23,31,41,45H,9,11-19H2,1H3,(H,39,46)
InChIKeyAQRDHRIGZMSPSK-UHFFFAOYSA-N
XLogP4.20
TPSA140.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.26
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[3-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]propyl]-2-hydroxybenzamide with MolForge

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Related Compounds

N-[3-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-methoxypropyl]-2-hydroxybenzamide
CID 174226695
N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(dimethylamino)propanamide
CID 171419239
5-chloro-2-hydroxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 30830336
5-chloro-2-fluoro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 38756062
N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]benzamide
CID 18536221
2,5-dichloro-N-[2-[(2-hydroxybenzoyl)amino]ethyl]benzamide
CID 108540057
2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-3-carboxamide
CID 107362791
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide
CID 39985361
4-[5-(5-chloro-2-fluorophenyl)-2H-[1,3]oxazolo[4,5-d]pyrimidin-3-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 142874298
4-[4-[2-[(2-fluorobenzoyl)amino]ethyl]piperazin-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 154771495
5-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methoxybenzamide
CID 42224226
N-[2-[4-[2-(dimethylamino)pyridine-4-carbonyl]piperazin-1-yl]ethyl]-2-fluorobenzamide
CID 75462777

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]propyl]-2-hydroxybenzamide?
The IUPAC name of N-[3-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]propyl]-2-hydroxybenzamide (CID 174226698) is N-[3-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]propyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[3-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]propyl]-2-hydroxybenzamide?
The canonical SMILES for N-[3-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]propyl]-2-hydroxybenzamide is CS(=O)(=O)NCCN1CCN(C(CCNC(=O)c2ccccc2O)c2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1.
What is the InChIKey of N-[3-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]propyl]-2-hydroxybenzamide?
The InChIKey is AQRDHRIGZMSPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClFN7O5S/c1-50(47,48)41-12-13-42-14-16-43(17-15-42)31(9-11-39-35(46)26-4-2-3-5-33(26)45)30-21-25(8-10-38-30)44-18-19-49-34-23-40-29(22-32(34)44)27-20-24(36)6-7-28(27)37/h2-8,10,20-23,31,41,45H,9,11-19H2,1H3,(H,39,46).
What are the key properties of N-[3-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]propyl]-2-hydroxybenzamide?
N-[3-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]propyl]-2-hydroxybenzamide has a molecular weight of 724.26 g/mol, XLogP of 4.20, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]propyl]-2-hydroxybenzamide is sourced from PubChem (CID 174226698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).