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-methoxy-3-pyridinyl)urea

C29H34FN7O5 — CID 71666125

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-methoxy-3-pyridinyl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccc(OC)nc4)c(F)c3)c2C1=O
InChIInChI=1S/C29H34FN7O5/c1-6-36-16-29(3,4)42-25-23(26(36)38)24(34-27(35-25)37-11-12-41-15-17(37)2)18-7-9-21(20(30)13-18)33-28(39)32-19-8-10-22(40-5)31-14-19/h7-10,13-14,17H,6,11-12,15-16H2,1-5H3,(H2,32,33,39)/t17-/m0/s1
InChIKeyYTLXOGQUUUIMJK-KRWDZBQOSA-N
MW579.63 g/mol
LogP4.19
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-methoxy-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-methoxy-3-pyridinyl)urea (PubChem CID 71666125) has the molecular formula C29H34FN7O5 and a molecular weight of 579.63 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-(6-methoxy-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-methoxy-3-pyridinyl)urea
PubChem CID71666125
Molecular FormulaC29H34FN7O5
Molecular Weight579.63 g/mol
Exact Mass579.26
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-methoxy-3-pyridinyl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccc(OC)nc4)c(F)c3)c2C1=O
InChIInChI=1S/C29H34FN7O5/c1-6-36-16-29(3,4)42-25-23(26(36)38)24(34-27(35-25)37-11-12-41-15-17(37)2)18-7-9-21(20(30)13-18)33-28(39)32-19-8-10-22(40-5)31-14-19/h7-10,13-14,17H,6,11-12,15-16H2,1-5H3,(H2,32,33,39)/t17-/m0/s1
InChIKeyYTLXOGQUUUIMJK-KRWDZBQOSA-N
XLogP4.19
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.63
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methoxy-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-methoxy-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-methoxy-3-pyridinyl)urea (CID 71666125) 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-methoxy-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-methoxy-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-methoxy-3-pyridinyl)urea is CCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccc(OC)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-methoxy-3-pyridinyl)urea?
The InChIKey is YTLXOGQUUUIMJK-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H34FN7O5/c1-6-36-16-29(3,4)42-25-23(26(36)38)24(34-27(35-25)37-11-12-41-15-17(37)2)18-7-9-21(20(30)13-18)33-28(39)32-19-8-10-22(40-5)31-14-19/h7-10,13-14,17H,6,11-12,15-16H2,1-5H3,(H2,32,33,39)/t17-/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-methoxy-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-methoxy-3-pyridinyl)urea has a molecular weight of 579.63 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-methoxy-3-pyridinyl)urea is sourced from PubChem (CID 71666125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).