1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(2-methyl-4-pyridinyl)urea

C29H34FN7O4 — CID 71666591

IUPAC1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(2-methyl-4-pyridinyl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccnc(C)c4)c(F)c3)c2C1=O
InChIInChI=1S/C29H34FN7O4/c1-6-36-16-29(4,5)41-25-23(26(36)38)24(34-27(35-25)37-11-12-40-15-18(37)3)19-7-8-22(21(30)14-19)33-28(39)32-20-9-10-31-17(2)13-20/h7-10,13-14,18H,6,11-12,15-16H2,1-5H3,(H2,31,32,33,39)/t18-/m0/s1
InChIKeyUWQAYLUFSRRUMD-SFHVURJKSA-N
MW563.63 g/mol
LogP4.49
Rot. Bonds5

About 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(2-methyl-4-pyridinyl)urea

1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(2-methyl-4-pyridinyl)urea (PubChem CID 71666591) has the molecular formula C29H34FN7O4 and a molecular weight of 563.63 g/mol. Its IUPAC name is 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(2-methyl-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(2-methyl-4-pyridinyl)urea
PubChem CID71666591
Molecular FormulaC29H34FN7O4
Molecular Weight563.63 g/mol
Exact Mass563.27
IUPAC Name1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(2-methyl-4-pyridinyl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccnc(C)c4)c(F)c3)c2C1=O
InChIInChI=1S/C29H34FN7O4/c1-6-36-16-29(4,5)41-25-23(26(36)38)24(34-27(35-25)37-11-12-40-15-18(37)3)19-7-8-22(21(30)14-19)33-28(39)32-20-9-10-31-17(2)13-20/h7-10,13-14,18H,6,11-12,15-16H2,1-5H3,(H2,31,32,33,39)/t18-/m0/s1
InChIKeyUWQAYLUFSRRUMD-SFHVURJKSA-N
XLogP4.49
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(2-methyl-4-pyridinyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(2-methyl-4-pyridinyl)urea?
The IUPAC name of 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(2-methyl-4-pyridinyl)urea (CID 71666591) is 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(2-methyl-4-pyridinyl)urea.
What is the SMILES notation for 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(2-methyl-4-pyridinyl)urea?
The canonical SMILES for 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(2-methyl-4-pyridinyl)urea is CCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccnc(C)c4)c(F)c3)c2C1=O.
What is the InChIKey of 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(2-methyl-4-pyridinyl)urea?
The InChIKey is UWQAYLUFSRRUMD-SFHVURJKSA-N. The full InChI is InChI=1S/C29H34FN7O4/c1-6-36-16-29(4,5)41-25-23(26(36)38)24(34-27(35-25)37-11-12-40-15-18(37)3)19-7-8-22(21(30)14-19)33-28(39)32-20-9-10-31-17(2)13-20/h7-10,13-14,18H,6,11-12,15-16H2,1-5H3,(H2,31,32,33,39)/t18-/m0/s1.
What are the key properties of 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(2-methyl-4-pyridinyl)urea?
1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(2-methyl-4-pyridinyl)urea has a molecular weight of 563.63 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(2-methyl-4-pyridinyl)urea is sourced from PubChem (CID 71666591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).