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

C21H17F2N5O3 — CID 156842473

IUPAC4-(2,4-difluorophenyl)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrimidine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H]2COc3cccnc3N(C)C2=O)nc1-c1ccc(F)cc1F
InChIInChI=1S/C21H17F2N5O3/c1-11-9-25-18(27-17(11)13-6-5-12(22)8-14(13)23)20(29)26-15-10-31-16-4-3-7-24-19(16)28(2)21(15)30/h3-9,15H,10H2,1-2H3,(H,26,29)/t15-/m0/s1
InChIKeyXORAMEPBZOAIBN-HNNXBMFYSA-N
MW425.40 g/mol
LogP2.28
Rot. Bonds3

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

4-(2,4-difluorophenyl)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrimidine-2-carboxamide (PubChem CID 156842473) has the molecular formula C21H17F2N5O3 and a molecular weight of 425.40 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrimidine-2-carboxamide
PubChem CID156842473
Molecular FormulaC21H17F2N5O3
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC Name4-(2,4-difluorophenyl)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrimidine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H]2COc3cccnc3N(C)C2=O)nc1-c1ccc(F)cc1F
InChIInChI=1S/C21H17F2N5O3/c1-11-9-25-18(27-17(11)13-6-5-12(22)8-14(13)23)20(29)26-15-10-31-16-4-3-7-24-19(16)28(2)21(15)30/h3-9,15H,10H2,1-2H3,(H,26,29)/t15-/m0/s1
InChIKeyXORAMEPBZOAIBN-HNNXBMFYSA-N
XLogP2.28
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrimidine-2-carboxamide?
The IUPAC name of 4-(2,4-difluorophenyl)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrimidine-2-carboxamide (CID 156842473) is 4-(2,4-difluorophenyl)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-(2,4-difluorophenyl)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrimidine-2-carboxamide?
The canonical SMILES for 4-(2,4-difluorophenyl)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrimidine-2-carboxamide is Cc1cnc(C(=O)N[C@H]2COc3cccnc3N(C)C2=O)nc1-c1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrimidine-2-carboxamide?
The InChIKey is XORAMEPBZOAIBN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17F2N5O3/c1-11-9-25-18(27-17(11)13-6-5-12(22)8-14(13)23)20(29)26-15-10-31-16-4-3-7-24-19(16)28(2)21(15)30/h3-9,15H,10H2,1-2H3,(H,26,29)/t15-/m0/s1.
What are the key properties of 4-(2,4-difluorophenyl)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrimidine-2-carboxamide?
4-(2,4-difluorophenyl)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrimidine-2-carboxamide has a molecular weight of 425.40 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 156842473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).