7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine

C21H23FN6O — CID 171408549

IUPAC7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
SMILESCC1Oc2c(F)cc(C3CCNCC3)cc2Nc2ncnc(-c3cnn(C)c3)c21
InChIInChI=1S/C21H23FN6O/c1-12-18-19(15-9-26-28(2)10-15)24-11-25-21(18)27-17-8-14(7-16(22)20(17)29-12)13-3-5-23-6-4-13/h7-13,23H,3-6H2,1-2H3,(H,24,25,27)
InChIKeyUYIJCVRPUNZUGR-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.68
Rot. Bonds2

About 7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine

7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine (PubChem CID 171408549) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine.

Molecular Properties

Compound Name7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
PubChem CID171408549
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
SMILESCC1Oc2c(F)cc(C3CCNCC3)cc2Nc2ncnc(-c3cnn(C)c3)c21
InChIInChI=1S/C21H23FN6O/c1-12-18-19(15-9-26-28(2)10-15)24-11-25-21(18)27-17-8-14(7-16(22)20(17)29-12)13-3-5-23-6-4-13/h7-13,23H,3-6H2,1-2H3,(H,24,25,27)
InChIKeyUYIJCVRPUNZUGR-UHFFFAOYSA-N
XLogP3.68
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The IUPAC name of 7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine (CID 171408549) is 7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine.
What is the SMILES notation for 7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The canonical SMILES for 7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine is CC1Oc2c(F)cc(C3CCNCC3)cc2Nc2ncnc(-c3cnn(C)c3)c21.
What is the InChIKey of 7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The InChIKey is UYIJCVRPUNZUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-12-18-19(15-9-26-28(2)10-15)24-11-25-21(18)27-17-8-14(7-16(22)20(17)29-12)13-3-5-23-6-4-13/h7-13,23H,3-6H2,1-2H3,(H,24,25,27).
What are the key properties of 7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine has a molecular weight of 394.45 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine is sourced from PubChem (CID 171408549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).