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-(6-morpholin-4-yl-3-pyridinyl)urea

C32H39FN8O5 — CID 71666440

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-(6-morpholin-4-yl-3-pyridinyl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5)nc4)c(F)c3)c2C1=O
InChIInChI=1S/C32H39FN8O5/c1-5-39-19-32(3,4)46-28-26(29(39)42)27(37-30(38-28)41-12-15-45-18-20(41)2)21-6-8-24(23(33)16-21)36-31(43)35-22-7-9-25(34-17-22)40-10-13-44-14-11-40/h6-9,16-17,20H,5,10-15,18-19H2,1-4H3,(H2,35,36,43)/t20-/m0/s1
InChIKeyVTOVXZCDYRSGGP-FQEVSTJZSA-N
MW634.71 g/mol
LogP4.02
Rot. Bonds6

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-(6-morpholin-4-yl-3-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-(6-morpholin-4-yl-3-pyridinyl)urea (PubChem CID 71666440) has the molecular formula C32H39FN8O5 and a molecular weight of 634.71 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-(6-morpholin-4-yl-3-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-(6-morpholin-4-yl-3-pyridinyl)urea
PubChem CID71666440
Molecular FormulaC32H39FN8O5
Molecular Weight634.71 g/mol
Exact Mass634.30
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-(6-morpholin-4-yl-3-pyridinyl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5)nc4)c(F)c3)c2C1=O
InChIInChI=1S/C32H39FN8O5/c1-5-39-19-32(3,4)46-28-26(29(39)42)27(37-30(38-28)41-12-15-45-18-20(41)2)21-6-8-24(23(33)16-21)36-31(43)35-22-7-9-25(34-17-22)40-10-13-44-14-11-40/h6-9,16-17,20H,5,10-15,18-19H2,1-4H3,(H2,35,36,43)/t20-/m0/s1
InChIKeyVTOVXZCDYRSGGP-FQEVSTJZSA-N
XLogP4.02
TPSA134.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.71
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(6-morpholin-4-yl-3-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-(6-morpholin-4-yl-3-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-(6-morpholin-4-yl-3-pyridinyl)urea (CID 71666440) 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-(6-morpholin-4-yl-3-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-(6-morpholin-4-yl-3-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-(6-morpholin-4-yl-3-pyridinyl)urea is CCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5)nc4)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-(6-morpholin-4-yl-3-pyridinyl)urea?
The InChIKey is VTOVXZCDYRSGGP-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H39FN8O5/c1-5-39-19-32(3,4)46-28-26(29(39)42)27(37-30(38-28)41-12-15-45-18-20(41)2)21-6-8-24(23(33)16-21)36-31(43)35-22-7-9-25(34-17-22)40-10-13-44-14-11-40/h6-9,16-17,20H,5,10-15,18-19H2,1-4H3,(H2,35,36,43)/t20-/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-(6-morpholin-4-yl-3-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-(6-morpholin-4-yl-3-pyridinyl)urea has a molecular weight of 634.71 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-(6-morpholin-4-yl-3-pyridinyl)urea is sourced from PubChem (CID 71666440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).