1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(2-methyl-4-pyridinyl)urea

C29H32FN7O4 — CID 71667454

IUPAC1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(2-methyl-4-pyridinyl)urea
SMILESCc1cc(NC(=O)Nc2ccc(-c3nc(N4CC5CCC(C4)O5)nc4c3C(=O)N(C)CC(C)(C)O4)cc2F)ccn1
InChIInChI=1S/C29H32FN7O4/c1-16-11-18(9-10-31-16)32-28(39)33-22-8-5-17(12-21(22)30)24-23-25(41-29(2,3)15-36(4)26(23)38)35-27(34-24)37-13-19-6-7-20(14-37)40-19/h5,8-12,19-20H,6-7,13-15H2,1-4H3,(H2,31,32,33,39)
InChIKeyWXYBQPYDQXPBHK-UHFFFAOYSA-N
MW561.62 g/mol
LogP4.24
Rot. Bonds4

About 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(2-methyl-4-pyridinyl)urea

1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(2-methyl-4-pyridinyl)urea (PubChem CID 71667454) has the molecular formula C29H32FN7O4 and a molecular weight of 561.62 g/mol. Its IUPAC name is 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(2-methyl-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(2-methyl-4-pyridinyl)urea
PubChem CID71667454
Molecular FormulaC29H32FN7O4
Molecular Weight561.62 g/mol
Exact Mass561.25
IUPAC Name1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(2-methyl-4-pyridinyl)urea
SMILESCc1cc(NC(=O)Nc2ccc(-c3nc(N4CC5CCC(C4)O5)nc4c3C(=O)N(C)CC(C)(C)O4)cc2F)ccn1
InChIInChI=1S/C29H32FN7O4/c1-16-11-18(9-10-31-16)32-28(39)33-22-8-5-17(12-21(22)30)24-23-25(41-29(2,3)15-36(4)26(23)38)35-27(34-24)37-13-19-6-7-20(14-37)40-19/h5,8-12,19-20H,6-7,13-15H2,1-4H3,(H2,31,32,33,39)
InChIKeyWXYBQPYDQXPBHK-UHFFFAOYSA-N
XLogP4.24
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(2-methyl-4-pyridinyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(2-methyl-4-pyridinyl)urea?
The IUPAC name of 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(2-methyl-4-pyridinyl)urea (CID 71667454) is 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(2-methyl-4-pyridinyl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(2-methyl-4-pyridinyl)urea?
The canonical SMILES for 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(2-methyl-4-pyridinyl)urea is Cc1cc(NC(=O)Nc2ccc(-c3nc(N4CC5CCC(C4)O5)nc4c3C(=O)N(C)CC(C)(C)O4)cc2F)ccn1.
What is the InChIKey of 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(2-methyl-4-pyridinyl)urea?
The InChIKey is WXYBQPYDQXPBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O4/c1-16-11-18(9-10-31-16)32-28(39)33-22-8-5-17(12-21(22)30)24-23-25(41-29(2,3)15-36(4)26(23)38)35-27(34-24)37-13-19-6-7-20(14-37)40-19/h5,8-12,19-20H,6-7,13-15H2,1-4H3,(H2,31,32,33,39).
What are the key properties of 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(2-methyl-4-pyridinyl)urea?
1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(2-methyl-4-pyridinyl)urea has a molecular weight of 561.62 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(2-methyl-4-pyridinyl)urea is sourced from PubChem (CID 71667454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).