1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]urea

C34H42FN9O6S — CID 71668036

IUPAC1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]urea
SMILESCCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccnc(N5CCN(S(C)(=O)=O)CC5)c4)c(F)c3)c2C1=O
InChIInChI=1S/C34H42FN9O6S/c1-5-41-20-34(2,3)50-30-28(31(41)45)29(39-32(40-30)43-18-23-7-8-24(19-43)49-23)21-6-9-26(25(35)16-21)38-33(46)37-22-10-11-36-27(17-22)42-12-14-44(15-13-42)51(4,47)48/h6,9-11,16-17,23-24H,5,7-8,12-15,18-20H2,1-4H3,(H2,36,37,38,46)
InChIKeyMTDQUSANBKNYOH-UHFFFAOYSA-N
MW723.83 g/mol
LogP3.40
Rot. Bonds7

About 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]urea

1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]urea (PubChem CID 71668036) has the molecular formula C34H42FN9O6S and a molecular weight of 723.83 g/mol. Its IUPAC name is 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]urea
PubChem CID71668036
Molecular FormulaC34H42FN9O6S
Molecular Weight723.83 g/mol
Exact Mass723.30
IUPAC Name1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]urea
SMILESCCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccnc(N5CCN(S(C)(=O)=O)CC5)c4)c(F)c3)c2C1=O
InChIInChI=1S/C34H42FN9O6S/c1-5-41-20-34(2,3)50-30-28(31(41)45)29(39-32(40-30)43-18-23-7-8-24(19-43)49-23)21-6-9-26(25(35)16-21)38-33(46)37-22-10-11-36-27(17-22)42-12-14-44(15-13-42)51(4,47)48/h6,9-11,16-17,23-24H,5,7-8,12-15,18-20H2,1-4H3,(H2,36,37,38,46)
InChIKeyMTDQUSANBKNYOH-UHFFFAOYSA-N
XLogP3.40
TPSA162.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.83
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[2-(4-methylsulfonylpiperazin-1-yl)-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]urea?
The IUPAC name of 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]urea (CID 71668036) is 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]urea?
The canonical SMILES for 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]urea is CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccnc(N5CCN(S(C)(=O)=O)CC5)c4)c(F)c3)c2C1=O.
What is the InChIKey of 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]urea?
The InChIKey is MTDQUSANBKNYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN9O6S/c1-5-41-20-34(2,3)50-30-28(31(41)45)29(39-32(40-30)43-18-23-7-8-24(19-43)49-23)21-6-9-26(25(35)16-21)38-33(46)37-22-10-11-36-27(17-22)42-12-14-44(15-13-42)51(4,47)48/h6,9-11,16-17,23-24H,5,7-8,12-15,18-20H2,1-4H3,(H2,36,37,38,46).
What are the key properties of 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]urea?
1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]urea has a molecular weight of 723.83 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]urea is sourced from PubChem (CID 71668036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).