(3,3-difluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone

C16H20F2N6O — CID 131683004

IUPAC(3,3-difluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
SMILESCc1cnnn1Cc1ncn2c1CN(C(=O)C1CC(F)(F)C1)CCC2
InChIInChI=1S/C16H20F2N6O/c1-11-7-20-21-24(11)8-13-14-9-22(3-2-4-23(14)10-19-13)15(25)12-5-16(17,18)6-12/h7,10,12H,2-6,8-9H2,1H3
InChIKeyYYRIMTCYKYHLDV-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.61
Rot. Bonds3

About (3,3-difluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone

(3,3-difluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone (PubChem CID 131683004) has the molecular formula C16H20F2N6O and a molecular weight of 350.37 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
PubChem CID131683004
Molecular FormulaC16H20F2N6O
Molecular Weight350.37 g/mol
Exact Mass350.17
IUPAC Name(3,3-difluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
SMILESCc1cnnn1Cc1ncn2c1CN(C(=O)C1CC(F)(F)C1)CCC2
InChIInChI=1S/C16H20F2N6O/c1-11-7-20-21-24(11)8-13-14-9-22(3-2-4-23(14)10-19-13)15(25)12-5-16(17,18)6-12/h7,10,12H,2-6,8-9H2,1H3
InChIKeyYYRIMTCYKYHLDV-UHFFFAOYSA-N
XLogP1.61
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-Cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
CID 97467153
2-Cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118745062
[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(1-fluorocyclobutyl)methanone
CID 129555785
[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone
CID 129555794
(3,3-Difluorocyclobutyl)-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 131681859
(1-Fluorocyclopropyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 131682957
(1-Fluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 131683052
8-(Cyclopropylmethyl)-1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155838848
(3,3-Difluorocyclobutyl)-[1-[(dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 155873633
Cyclobutyl-[1-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 97413598
8-[4-(1-pyrrolidinyl)pentanoyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine
CID 56888257
1-(cyclobutylcarbonyl)-4-[(1-ethyl-1H-imidazol-5-yl)methyl]-1,4-diazepane
CID 91838772

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone (CID 131683004) is (3,3-difluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone is Cc1cnnn1Cc1ncn2c1CN(C(=O)C1CC(F)(F)C1)CCC2.
What is the InChIKey of (3,3-difluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone?
The InChIKey is YYRIMTCYKYHLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N6O/c1-11-7-20-21-24(11)8-13-14-9-22(3-2-4-23(14)10-19-13)15(25)12-5-16(17,18)6-12/h7,10,12H,2-6,8-9H2,1H3.
What are the key properties of (3,3-difluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone?
(3,3-difluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone has a molecular weight of 350.37 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone is sourced from PubChem (CID 131683004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).