3-[[7-cyclopropyl-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

C22H18N8O — CID 175738403

IUPAC3-[[7-cyclopropyl-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCn1cc(-c2nc3c4cccc(C5CC5)c4nc(Nc4ccccnc4=O)n3n2)cn1
InChIInChI=1S/C22H18N8O/c1-29-12-14(11-24-29)19-27-20-16-6-4-5-15(13-8-9-13)18(16)26-22(30(20)28-19)25-17-7-2-3-10-23-21(17)31/h2-7,10-13H,8-9H2,1H3,(H,23,25,26,31)
InChIKeySGVVXJHPJKEVQZ-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.05
Rot. Bonds4

About 3-[[7-cyclopropyl-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

3-[[7-cyclopropyl-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (PubChem CID 175738403) has the molecular formula C22H18N8O and a molecular weight of 410.44 g/mol. Its IUPAC name is 3-[[7-cyclopropyl-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.

Molecular Properties

Compound Name3-[[7-cyclopropyl-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
PubChem CID175738403
Molecular FormulaC22H18N8O
Molecular Weight410.44 g/mol
Exact Mass410.16
IUPAC Name3-[[7-cyclopropyl-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCn1cc(-c2nc3c4cccc(C5CC5)c4nc(Nc4ccccnc4=O)n3n2)cn1
InChIInChI=1S/C22H18N8O/c1-29-12-14(11-24-29)19-27-20-16-6-4-5-15(13-8-9-13)18(16)26-22(30(20)28-19)25-17-7-2-3-10-23-21(17)31/h2-7,10-13H,8-9H2,1H3,(H,23,25,26,31)
InChIKeySGVVXJHPJKEVQZ-UHFFFAOYSA-N
XLogP3.05
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[2-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738540
3-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738513
3-[[7-chloro-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738461
3-[[2-(4-cyclopropyloxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738265
3-[[2-(4-methoxyphenyl)-10-(oxan-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738276
6-[[7-bromo-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-2H-1,4-thiazepin-5-one
CID 175738351
3-[[9-fluoro-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738519
3-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738239
(2R)-2-[[2-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one
CID 159918392
3-[[2-(3-fluorophenyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepan-2-one
CID 175738617
3-[[2-[5-chloro-2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738285
methyl 4-[8-cyclopropyl-2-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]quinolin-4-yl]benzoate
CID 58208703

Frequently Asked Questions

What is the IUPAC name of 3-[[7-cyclopropyl-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The IUPAC name of 3-[[7-cyclopropyl-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (CID 175738403) is 3-[[7-cyclopropyl-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.
What is the SMILES notation for 3-[[7-cyclopropyl-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The canonical SMILES for 3-[[7-cyclopropyl-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is Cn1cc(-c2nc3c4cccc(C5CC5)c4nc(Nc4ccccnc4=O)n3n2)cn1.
What is the InChIKey of 3-[[7-cyclopropyl-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The InChIKey is SGVVXJHPJKEVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O/c1-29-12-14(11-24-29)19-27-20-16-6-4-5-15(13-8-9-13)18(16)26-22(30(20)28-19)25-17-7-2-3-10-23-21(17)31/h2-7,10-13H,8-9H2,1H3,(H,23,25,26,31).
What are the key properties of 3-[[7-cyclopropyl-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
3-[[7-cyclopropyl-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one has a molecular weight of 410.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-cyclopropyl-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is sourced from PubChem (CID 175738403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).