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]phenyl]-3-(2-fluorophenyl)urea

C29H33FN6O4 — CID 71666593

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]phenyl]-3-(2-fluorophenyl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)c2C1=O
InChIInChI=1S/C29H33FN6O4/c1-5-35-17-29(3,4)40-25-23(26(35)37)24(33-27(34-25)36-14-15-39-16-18(36)2)19-10-12-20(13-11-19)31-28(38)32-22-9-7-6-8-21(22)30/h6-13,18H,5,14-17H2,1-4H3,(H2,31,32,38)/t18-/m0/s1
InChIKeyZCRXHMVIORQUOZ-SFHVURJKSA-N
MW548.62 g/mol
LogP4.78
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]phenyl]-3-(2-fluorophenyl)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]phenyl]-3-(2-fluorophenyl)urea (PubChem CID 71666593) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 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]phenyl]-3-(2-fluorophenyl)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]phenyl]-3-(2-fluorophenyl)urea
PubChem CID71666593
Molecular FormulaC29H33FN6O4
Molecular Weight548.62 g/mol
Exact Mass548.25
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]phenyl]-3-(2-fluorophenyl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)c2C1=O
InChIInChI=1S/C29H33FN6O4/c1-5-35-17-29(3,4)40-25-23(26(35)37)24(33-27(34-25)36-14-15-39-16-18(36)2)19-10-12-20(13-11-19)31-28(38)32-22-9-7-6-8-21(22)30/h6-13,18H,5,14-17H2,1-4H3,(H2,31,32,38)/t18-/m0/s1
InChIKeyZCRXHMVIORQUOZ-SFHVURJKSA-N
XLogP4.78
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]phenyl]-3-(2-fluorophenyl)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]phenyl]-3-(2-fluorophenyl)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]phenyl]-3-(2-fluorophenyl)urea (CID 71666593) 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]phenyl]-3-(2-fluorophenyl)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]phenyl]-3-(2-fluorophenyl)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]phenyl]-3-(2-fluorophenyl)urea is CCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)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]phenyl]-3-(2-fluorophenyl)urea?
The InChIKey is ZCRXHMVIORQUOZ-SFHVURJKSA-N. The full InChI is InChI=1S/C29H33FN6O4/c1-5-35-17-29(3,4)40-25-23(26(35)37)24(33-27(34-25)36-14-15-39-16-18(36)2)19-10-12-20(13-11-19)31-28(38)32-22-9-7-6-8-21(22)30/h6-13,18H,5,14-17H2,1-4H3,(H2,31,32,38)/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]phenyl]-3-(2-fluorophenyl)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]phenyl]-3-(2-fluorophenyl)urea has a molecular weight of 548.62 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]phenyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 71666593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).