9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine

C24H29N7O — CID 164546029

IUPAC9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
SMILESCc1cc(C2CCN(C3CNC3)CC2)cc2c1OCc1c(ncnc1-c1ccnn1C)N2
InChIInChI=1S/C24H29N7O/c1-15-9-17(16-4-7-31(8-5-16)18-11-25-12-18)10-20-23(15)32-13-19-22(21-3-6-28-30(21)2)26-14-27-24(19)29-20/h3,6,9-10,14,16,18,25H,4-5,7-8,11-13H2,1-2H3,(H,26,27,29)
InChIKeyAWQUDQWWWNZIDH-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.97
Rot. Bonds3

About 9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine

9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine (PubChem CID 164546029) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is 9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine.

Molecular Properties

Compound Name9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
PubChem CID164546029
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
SMILESCc1cc(C2CCN(C3CNC3)CC2)cc2c1OCc1c(ncnc1-c1ccnn1C)N2
InChIInChI=1S/C24H29N7O/c1-15-9-17(16-4-7-31(8-5-16)18-11-25-12-18)10-20-23(15)32-13-19-22(21-3-6-28-30(21)2)26-14-27-24(19)29-20/h3,6,9-10,14,16,18,25H,4-5,7-8,11-13H2,1-2H3,(H,26,27,29)
InChIKeyAWQUDQWWWNZIDH-UHFFFAOYSA-N
XLogP2.97
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(3-Methoxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 118726564
1-[[1-[2-[3,5-Dimethyl-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol
CID 122192151
2-methyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70978784
5-[2-[[1-(2-Morpholin-4-ylethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
CID 71295196
5-[2-[[1-(Azetidin-3-yl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
CID 71295199
2-(Cyclobutylmethoxy)-5-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile
CID 89434705
6-(1-Ethylpyrazol-3-YL)-2-methyl-N-[3-(2-methylphenoxy)propyl]pyrimidin-4-amine
CID 46958561
4-[4-(cyclopropylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine
CID 91801106
4-[4-(cyclobutylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine
CID 91801108
1-[4-[[2-Isocyano-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone
CID 91801109
1-[4-[[2-Isocyano-4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone
CID 91801111
US10954216, Example 67
CID 135200756

Frequently Asked Questions

What is the IUPAC name of 9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The IUPAC name of 9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine (CID 164546029) is 9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine.
What is the SMILES notation for 9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The canonical SMILES for 9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine is Cc1cc(C2CCN(C3CNC3)CC2)cc2c1OCc1c(ncnc1-c1ccnn1C)N2.
What is the InChIKey of 9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The InChIKey is AWQUDQWWWNZIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O/c1-15-9-17(16-4-7-31(8-5-16)18-11-25-12-18)10-20-23(15)32-13-19-22(21-3-6-28-30(21)2)26-14-27-24(19)29-20/h3,6,9-10,14,16,18,25H,4-5,7-8,11-13H2,1-2H3,(H,26,27,29).
What are the key properties of 9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine has a molecular weight of 431.54 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(azetidin-3-yl)piperidin-4-yl]-7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine is sourced from PubChem (CID 164546029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).