6-fluoro-8-methyl-3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carbonyl)-2,5-dihydro-1,3,5-benzoxadiazepin-4-one

C18H17FN6O3 — CID 155480242

IUPAC6-fluoro-8-methyl-3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carbonyl)-2,5-dihydro-1,3,5-benzoxadiazepin-4-one
SMILESCc1cc(F)c2c(c1)OCN(C(=O)c1ncc3cnn(C(C)C)c3n1)C(=O)N2
InChIInChI=1S/C18H17FN6O3/c1-9(2)25-16-11(7-21-25)6-20-15(23-16)17(26)24-8-28-13-5-10(3)4-12(19)14(13)22-18(24)27/h4-7,9H,8H2,1-3H3,(H,22,27)
InChIKeyIGUBFEQSGZMUJX-UHFFFAOYSA-N
MW384.37 g/mol
LogP2.88
Rot. Bonds2

About 6-fluoro-8-methyl-3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carbonyl)-2,5-dihydro-1,3,5-benzoxadiazepin-4-one

6-fluoro-8-methyl-3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carbonyl)-2,5-dihydro-1,3,5-benzoxadiazepin-4-one (PubChem CID 155480242) has the molecular formula C18H17FN6O3 and a molecular weight of 384.37 g/mol. Its IUPAC name is 6-fluoro-8-methyl-3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carbonyl)-2,5-dihydro-1,3,5-benzoxadiazepin-4-one.

Molecular Properties

Compound Name6-fluoro-8-methyl-3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carbonyl)-2,5-dihydro-1,3,5-benzoxadiazepin-4-one
PubChem CID155480242
Molecular FormulaC18H17FN6O3
Molecular Weight384.37 g/mol
Exact Mass384.13
IUPAC Name6-fluoro-8-methyl-3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carbonyl)-2,5-dihydro-1,3,5-benzoxadiazepin-4-one
SMILESCc1cc(F)c2c(c1)OCN(C(=O)c1ncc3cnn(C(C)C)c3n1)C(=O)N2
InChIInChI=1S/C18H17FN6O3/c1-9(2)25-16-11(7-21-25)6-20-15(23-16)17(26)24-8-28-13-5-10(3)4-12(19)14(13)22-18(24)27/h4-7,9H,8H2,1-3H3,(H,22,27)
InChIKeyIGUBFEQSGZMUJX-UHFFFAOYSA-N
XLogP2.88
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 166981751
N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)-3-(trifluoromethyl)phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 166981750
N'-(4-fluorobenzoyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbohydrazide
CID 46523701
N-[1-[4-[6-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 163640948
azepan-1-yl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 18131924
propan-2-yl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55473328
N-(2,5-difluorophenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 41484970
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 51296666
(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 42929602
5,6-dimethyl-1-propan-2-ylpyrazolo[5,4-b]pyridine
CID 118215423
N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2H-chromene-3-carboxamide
CID 26956410
N-[1-[4-[1-[(1R)-1-cyclopropylethyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 163454066

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-methyl-3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carbonyl)-2,5-dihydro-1,3,5-benzoxadiazepin-4-one?
The IUPAC name of 6-fluoro-8-methyl-3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carbonyl)-2,5-dihydro-1,3,5-benzoxadiazepin-4-one (CID 155480242) is 6-fluoro-8-methyl-3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carbonyl)-2,5-dihydro-1,3,5-benzoxadiazepin-4-one.
What is the SMILES notation for 6-fluoro-8-methyl-3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carbonyl)-2,5-dihydro-1,3,5-benzoxadiazepin-4-one?
The canonical SMILES for 6-fluoro-8-methyl-3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carbonyl)-2,5-dihydro-1,3,5-benzoxadiazepin-4-one is Cc1cc(F)c2c(c1)OCN(C(=O)c1ncc3cnn(C(C)C)c3n1)C(=O)N2.
What is the InChIKey of 6-fluoro-8-methyl-3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carbonyl)-2,5-dihydro-1,3,5-benzoxadiazepin-4-one?
The InChIKey is IGUBFEQSGZMUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O3/c1-9(2)25-16-11(7-21-25)6-20-15(23-16)17(26)24-8-28-13-5-10(3)4-12(19)14(13)22-18(24)27/h4-7,9H,8H2,1-3H3,(H,22,27).
What are the key properties of 6-fluoro-8-methyl-3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carbonyl)-2,5-dihydro-1,3,5-benzoxadiazepin-4-one?
6-fluoro-8-methyl-3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carbonyl)-2,5-dihydro-1,3,5-benzoxadiazepin-4-one has a molecular weight of 384.37 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-methyl-3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carbonyl)-2,5-dihydro-1,3,5-benzoxadiazepin-4-one is sourced from PubChem (CID 155480242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).