2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

C23H22ClFN6O3 — CID 53323973

IUPAC2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(C(C)=O)CCCO3)ncc1Cl
InChIInChI=1S/C23H22ClFN6O3/c1-13(32)31-9-4-10-34-19-8-7-14(11-18(19)31)28-23-27-12-16(24)21(30-23)29-20-15(22(33)26-2)5-3-6-17(20)25/h3,5-8,11-12H,4,9-10H2,1-2H3,(H,26,33)(H2,27,28,29,30)
InChIKeyCZVMMNLRDFMWFN-UHFFFAOYSA-N
MW484.92 g/mol
LogP4.25
Rot. Bonds5

About 2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (PubChem CID 53323973) has the molecular formula C23H22ClFN6O3 and a molecular weight of 484.92 g/mol. Its IUPAC name is 2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
PubChem CID53323973
Molecular FormulaC23H22ClFN6O3
Molecular Weight484.92 g/mol
Exact Mass484.14
IUPAC Name2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(C(C)=O)CCCO3)ncc1Cl
InChIInChI=1S/C23H22ClFN6O3/c1-13(32)31-9-4-10-34-19-8-7-14(11-18(19)31)28-23-27-12-16(24)21(30-23)29-20-15(22(33)26-2)5-3-6-17(20)25/h3,5-8,11-12H,4,9-10H2,1-2H3,(H,26,33)(H2,27,28,29,30)
InChIKeyCZVMMNLRDFMWFN-UHFFFAOYSA-N
XLogP4.25
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The IUPAC name of 2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (CID 53323973) is 2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The canonical SMILES for 2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(C(C)=O)CCCO3)ncc1Cl.
What is the InChIKey of 2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The InChIKey is CZVMMNLRDFMWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O3/c1-13(32)31-9-4-10-34-19-8-7-14(11-18(19)31)28-23-27-12-16(24)21(30-23)29-20-15(22(33)26-2)5-3-6-17(20)25/h3,5-8,11-12H,4,9-10H2,1-2H3,(H,26,33)(H2,27,28,29,30).
What are the key properties of 2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide has a molecular weight of 484.92 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 53323973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).