6-(azepan-4-yl)-4-(3-fluoropiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C19H29FN6O — CID 134789835

IUPAC6-(azepan-4-yl)-4-(3-fluoropiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCCNCC2)Cc2c1ncnc2N1CCCC(F)C1
InChIInChI=1S/C19H29FN6O/c1-24-12-17(27)26(15-5-2-7-21-8-6-15)11-16-18(24)22-13-23-19(16)25-9-3-4-14(20)10-25/h13-15,21H,2-12H2,1H3
InChIKeyWUQFDZWDVFTNSU-UHFFFAOYSA-N
MW376.48 g/mol
LogP1.34
Rot. Bonds2

About 6-(azepan-4-yl)-4-(3-fluoropiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

6-(azepan-4-yl)-4-(3-fluoropiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134789835) has the molecular formula C19H29FN6O and a molecular weight of 376.48 g/mol. Its IUPAC name is 6-(azepan-4-yl)-4-(3-fluoropiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-(azepan-4-yl)-4-(3-fluoropiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134789835
Molecular FormulaC19H29FN6O
Molecular Weight376.48 g/mol
Exact Mass376.24
IUPAC Name6-(azepan-4-yl)-4-(3-fluoropiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCCNCC2)Cc2c1ncnc2N1CCCC(F)C1
InChIInChI=1S/C19H29FN6O/c1-24-12-17(27)26(15-5-2-7-21-8-6-15)11-16-18(24)22-13-23-19(16)25-9-3-4-14(20)10-25/h13-15,21H,2-12H2,1H3
InChIKeyWUQFDZWDVFTNSU-UHFFFAOYSA-N
XLogP1.34
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,2-Dimethylpropylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740616
4-(Cyclobutylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740611
6-Cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740612
4-(Cyclopentylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740613
4-(Cyclobutylamino)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740614
6-(Azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740615
6-(Azetidin-3-yl)-4-(cyclopropylmethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788334
4-(Cycloheptylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788344
4-(2,5-Dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788851
4-(4-Aminopiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134789329
6-(Azepan-4-yl)-9-methyl-4-[(2-methylcyclohexyl)amino]-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134789371
6-(Azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134791104

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-4-yl)-4-(3-fluoropiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-(azepan-4-yl)-4-(3-fluoropiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134789835) is 6-(azepan-4-yl)-4-(3-fluoropiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 6-(azepan-4-yl)-4-(3-fluoropiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-(azepan-4-yl)-4-(3-fluoropiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCCNCC2)Cc2c1ncnc2N1CCCC(F)C1.
What is the InChIKey of 6-(azepan-4-yl)-4-(3-fluoropiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is WUQFDZWDVFTNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN6O/c1-24-12-17(27)26(15-5-2-7-21-8-6-15)11-16-18(24)22-13-23-19(16)25-9-3-4-14(20)10-25/h13-15,21H,2-12H2,1H3.
What are the key properties of 6-(azepan-4-yl)-4-(3-fluoropiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-(azepan-4-yl)-4-(3-fluoropiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 376.48 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-4-yl)-4-(3-fluoropiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134789835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).