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

C20H22FN5O4 — CID 156842931

IUPACN-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H]2COc3cc(F)cnc3N(C)C2=O)nc1C1CCOCC1
InChIInChI=1S/C20H22FN5O4/c1-11-8-22-17(25-16(11)12-3-5-29-6-4-12)19(27)24-14-10-30-15-7-13(21)9-23-18(15)26(2)20(14)28/h7-9,12,14H,3-6,10H2,1-2H3,(H,24,27)/t14-/m0/s1
InChIKeyRMWOHMVWFLYYQL-AWEZNQCLSA-N
MW415.43 g/mol
LogP1.37
Rot. Bonds3

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

N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide (PubChem CID 156842931) has the molecular formula C20H22FN5O4 and a molecular weight of 415.43 g/mol. Its IUPAC name is N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide
PubChem CID156842931
Molecular FormulaC20H22FN5O4
Molecular Weight415.43 g/mol
Exact Mass415.17
IUPAC NameN-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H]2COc3cc(F)cnc3N(C)C2=O)nc1C1CCOCC1
InChIInChI=1S/C20H22FN5O4/c1-11-8-22-17(25-16(11)12-3-5-29-6-4-12)19(27)24-14-10-30-15-7-13(21)9-23-18(15)26(2)20(14)28/h7-9,12,14H,3-6,10H2,1-2H3,(H,24,27)/t14-/m0/s1
InChIKeyRMWOHMVWFLYYQL-AWEZNQCLSA-N
XLogP1.37
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-fluoro-N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide
CID 156842886
N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide
CID 156843010
5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(3-fluoro-4-methylphenyl)pyrimidine-2-carboxamide
CID 156843131
5-chloro-N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide
CID 156842721
4-(5-fluoro-3-pyridinyl)-5-methyl-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide
CID 156842806
N-(8-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-5-methyl-4-phenylpyrimidine-2-carboxamide
CID 156843129
5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,5-difluorophenyl)pyrimidine-2-carboxamide
CID 156843082
N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-6-(4-fluoro-2-methylphenyl)-3-methyl-4H-pyrimidine-2-carboxamide
CID 156842914
5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide
CID 156843117
5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-phenylpyrimidine-2-carboxamide
CID 156842619
5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-chlorophenyl)pyrimidine-2-carboxamide
CID 156842586
4-(4-fluorophenyl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide
CID 168751248

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide?
The IUPAC name of N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide (CID 156842931) is N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide?
The canonical SMILES for N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide is Cc1cnc(C(=O)N[C@H]2COc3cc(F)cnc3N(C)C2=O)nc1C1CCOCC1.
What is the InChIKey of N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide?
The InChIKey is RMWOHMVWFLYYQL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22FN5O4/c1-11-8-22-17(25-16(11)12-3-5-29-6-4-12)19(27)24-14-10-30-15-7-13(21)9-23-18(15)26(2)20(14)28/h7-9,12,14H,3-6,10H2,1-2H3,(H,24,27)/t14-/m0/s1.
What are the key properties of N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide?
N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide has a molecular weight of 415.43 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide is sourced from PubChem (CID 156842931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).