7-[(2,3-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C20H25F2N5O — CID 136665533

IUPAC7-[(2,3-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2cccc(F)c2F)CC3)CC1
InChIInChI=1S/C20H25F2N5O/c1-25-9-11-27(12-10-25)20-23-17-6-8-26(7-5-15(17)19(28)24-20)13-14-3-2-4-16(21)18(14)22/h2-4H,5-13H2,1H3,(H,23,24,28)
InChIKeyJGTJJVMAAFZULJ-UHFFFAOYSA-N
MW389.45 g/mol
LogP1.40
Rot. Bonds3

About 7-[(2,3-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[(2,3-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665533) has the molecular formula C20H25F2N5O and a molecular weight of 389.45 g/mol. Its IUPAC name is 7-[(2,3-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(2,3-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665533
Molecular FormulaC20H25F2N5O
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name7-[(2,3-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2cccc(F)c2F)CC3)CC1
InChIInChI=1S/C20H25F2N5O/c1-25-9-11-27(12-10-25)20-23-17-6-8-26(7-5-15(17)19(28)24-20)13-14-3-2-4-16(21)18(14)22/h2-4H,5-13H2,1H3,(H,23,24,28)
InChIKeyJGTJJVMAAFZULJ-UHFFFAOYSA-N
XLogP1.40
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,3-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(2,3-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665533) is 7-[(2,3-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(2,3-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(2,3-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CN1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2cccc(F)c2F)CC3)CC1.
What is the InChIKey of 7-[(2,3-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is JGTJJVMAAFZULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O/c1-25-9-11-27(12-10-25)20-23-17-6-8-26(7-5-15(17)19(28)24-20)13-14-3-2-4-16(21)18(14)22/h2-4H,5-13H2,1H3,(H,23,24,28).
What are the key properties of 7-[(2,3-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(2,3-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 389.45 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,3-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).