N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluoro-2-methylphenyl)pyrimidine-2-carboxamide

C21H17ClFN5O3 — CID 156842479

IUPACN-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluoro-2-methylphenyl)pyrimidine-2-carboxamide
SMILESCc1cc(F)ccc1-c1ccnc(C(=O)NC2COc3cc(Cl)cnc3N(C)C2=O)n1
InChIInChI=1S/C21H17ClFN5O3/c1-11-7-13(23)3-4-14(11)15-5-6-24-18(26-15)20(29)27-16-10-31-17-8-12(22)9-25-19(17)28(2)21(16)30/h3-9,16H,10H2,1-2H3,(H,27,29)
InChIKeyTYMNRPUXPPREHH-UHFFFAOYSA-N
MW441.85 g/mol
LogP2.79
Rot. Bonds3

About N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluoro-2-methylphenyl)pyrimidine-2-carboxamide

N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluoro-2-methylphenyl)pyrimidine-2-carboxamide (PubChem CID 156842479) has the molecular formula C21H17ClFN5O3 and a molecular weight of 441.85 g/mol. Its IUPAC name is N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluoro-2-methylphenyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluoro-2-methylphenyl)pyrimidine-2-carboxamide
PubChem CID156842479
Molecular FormulaC21H17ClFN5O3
Molecular Weight441.85 g/mol
Exact Mass441.10
IUPAC NameN-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluoro-2-methylphenyl)pyrimidine-2-carboxamide
SMILESCc1cc(F)ccc1-c1ccnc(C(=O)NC2COc3cc(Cl)cnc3N(C)C2=O)n1
InChIInChI=1S/C21H17ClFN5O3/c1-11-7-13(23)3-4-14(11)15-5-6-24-18(26-15)20(29)27-16-10-31-17-8-12(22)9-25-19(17)28(2)21(16)30/h3-9,16H,10H2,1-2H3,(H,27,29)
InChIKeyTYMNRPUXPPREHH-UHFFFAOYSA-N
XLogP2.79
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluoro-2-methylphenyl)pyrimidine-2-carboxamide with MolForge

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Related Compounds

2-[(5-chloro-2-pyridinyl)oxy]-N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]acetamide
CID 59509027
N-[(1R)-2-[[5-chloro-2-(5-methoxy-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide
CID 71603179
methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[[5-[(6-fluoro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate
CID 134823293
US10604535, Example 126
CID 138548716
N-[(1R)-2-[[5-chloro-2-(3-methoxy-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide
CID 71603178
1-benzyl-4-chloro-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299279
4-[(2-methylphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one
CID 134807982
US20240116947, Example 22
CID 162441326
US20240116947, Example 43
CID 162441380
US20240116947, Example 40
CID 162441449
US20240116947, Example 25
CID 171419265
4-[3-[(2-aminopyrimidin-4-yl)methoxy]pyridin-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10255684

Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluoro-2-methylphenyl)pyrimidine-2-carboxamide?
The IUPAC name of N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluoro-2-methylphenyl)pyrimidine-2-carboxamide (CID 156842479) is N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluoro-2-methylphenyl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluoro-2-methylphenyl)pyrimidine-2-carboxamide?
The canonical SMILES for N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluoro-2-methylphenyl)pyrimidine-2-carboxamide is Cc1cc(F)ccc1-c1ccnc(C(=O)NC2COc3cc(Cl)cnc3N(C)C2=O)n1.
What is the InChIKey of N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluoro-2-methylphenyl)pyrimidine-2-carboxamide?
The InChIKey is TYMNRPUXPPREHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O3/c1-11-7-13(23)3-4-14(11)15-5-6-24-18(26-15)20(29)27-16-10-31-17-8-12(22)9-25-19(17)28(2)21(16)30/h3-9,16H,10H2,1-2H3,(H,27,29).
What are the key properties of N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluoro-2-methylphenyl)pyrimidine-2-carboxamide?
N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluoro-2-methylphenyl)pyrimidine-2-carboxamide has a molecular weight of 441.85 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(4-fluoro-2-methylphenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 156842479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).