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

C23H37N7O — CID 134787925

IUPAC6-(azepan-4-yl)-9-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCCNCC2)Cc2c1ncnc2N1CCC(N2CCCC2)CC1
InChIInChI=1S/C23H37N7O/c1-27-16-21(31)30(19-5-4-9-24-10-6-19)15-20-22(27)25-17-26-23(20)29-13-7-18(8-14-29)28-11-2-3-12-28/h17-19,24H,2-16H2,1H3
InChIKeyDRXSUACIHRRBRT-UHFFFAOYSA-N
MW427.60 g/mol
LogP1.46
Rot. Bonds3

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

6-(azepan-4-yl)-9-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134787925) has the molecular formula C23H37N7O and a molecular weight of 427.60 g/mol. Its IUPAC name is 6-(azepan-4-yl)-9-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-(azepan-4-yl)-9-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134787925
Molecular FormulaC23H37N7O
Molecular Weight427.60 g/mol
Exact Mass427.31
IUPAC Name6-(azepan-4-yl)-9-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCCNCC2)Cc2c1ncnc2N1CCC(N2CCCC2)CC1
InChIInChI=1S/C23H37N7O/c1-27-16-21(31)30(19-5-4-9-24-10-6-19)15-20-22(27)25-17-26-23(20)29-13-7-18(8-14-29)28-11-2-3-12-28/h17-19,24H,2-16H2,1H3
InChIKeyDRXSUACIHRRBRT-UHFFFAOYSA-N
XLogP1.46
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-4-yl)-9-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-(azepan-4-yl)-9-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134787925) is 6-(azepan-4-yl)-9-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 6-(azepan-4-yl)-9-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-(azepan-4-yl)-9-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCCNCC2)Cc2c1ncnc2N1CCC(N2CCCC2)CC1.
What is the InChIKey of 6-(azepan-4-yl)-9-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is DRXSUACIHRRBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O/c1-27-16-21(31)30(19-5-4-9-24-10-6-19)15-20-22(27)25-17-26-23(20)29-13-7-18(8-14-29)28-11-2-3-12-28/h17-19,24H,2-16H2,1H3.
What are the key properties of 6-(azepan-4-yl)-9-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-(azepan-4-yl)-9-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 427.60 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-4-yl)-9-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134787925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).