ethyl 7-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate

C24H24ClFN6O4 — CID 53317402

IUPACethyl 7-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
SMILESCCOC(=O)N1CCCOc2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)cc21
InChIInChI=1S/C24H24ClFN6O4/c1-3-35-24(34)32-10-5-11-36-19-9-8-14(12-18(19)32)29-23-28-13-16(25)21(31-23)30-20-15(22(33)27-2)6-4-7-17(20)26/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,27,33)(H2,28,29,30,31)
InChIKeyVYGPGOQRHYKKHJ-UHFFFAOYSA-N
MW514.95 g/mol
LogP4.86
Rot. Bonds6

About ethyl 7-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate

ethyl 7-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate (PubChem CID 53317402) has the molecular formula C24H24ClFN6O4 and a molecular weight of 514.95 g/mol. Its IUPAC name is ethyl 7-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
PubChem CID53317402
Molecular FormulaC24H24ClFN6O4
Molecular Weight514.95 g/mol
Exact Mass514.15
IUPAC Nameethyl 7-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
SMILESCCOC(=O)N1CCCOc2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)cc21
InChIInChI=1S/C24H24ClFN6O4/c1-3-35-24(34)32-10-5-11-36-19-9-8-14(12-18(19)32)29-23-28-13-16(25)21(31-23)30-20-15(22(33)27-2)6-4-7-17(20)26/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,27,33)(H2,28,29,30,31)
InChIKeyVYGPGOQRHYKKHJ-UHFFFAOYSA-N
XLogP4.86
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.95
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The IUPAC name of ethyl 7-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate (CID 53317402) is ethyl 7-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate.
What is the SMILES notation for ethyl 7-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The canonical SMILES for ethyl 7-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate is CCOC(=O)N1CCCOc2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)cc21.
What is the InChIKey of ethyl 7-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The InChIKey is VYGPGOQRHYKKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O4/c1-3-35-24(34)32-10-5-11-36-19-9-8-14(12-18(19)32)29-23-28-13-16(25)21(31-23)30-20-15(22(33)27-2)6-4-7-17(20)26/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,27,33)(H2,28,29,30,31).
What are the key properties of ethyl 7-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
ethyl 7-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate has a molecular weight of 514.95 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate is sourced from PubChem (CID 53317402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).