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

C20H25F2N5O — CID 136665523

IUPAC7-[(3,5-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(Cc2cc(F)cc(F)c2)CC3)CC1
InChIInChI=1S/C20H25F2N5O/c1-25-6-8-27(9-7-25)20-23-18-3-5-26(4-2-17(18)19(28)24-20)13-14-10-15(21)12-16(22)11-14/h10-12H,2-9,13H2,1H3,(H,23,24,28)
InChIKeyVJAAIADMZGRGCO-UHFFFAOYSA-N
MW389.45 g/mol
LogP1.40
Rot. Bonds3

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

7-[(3,5-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665523) has the molecular formula C20H25F2N5O and a molecular weight of 389.45 g/mol. Its IUPAC name is 7-[(3,5-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(3,5-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665523
Molecular FormulaC20H25F2N5O
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name7-[(3,5-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(Cc2cc(F)cc(F)c2)CC3)CC1
InChIInChI=1S/C20H25F2N5O/c1-25-6-8-27(9-7-25)20-23-18-3-5-26(4-2-17(18)19(28)24-20)13-14-10-15(21)12-16(22)11-14/h10-12H,2-9,13H2,1H3,(H,23,24,28)
InChIKeyVJAAIADMZGRGCO-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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Related Compounds

7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665826
7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665527
2-(4-methylpiperazin-1-yl)-7-[(2-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665845
7-[(5-methylthiophen-3-yl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136816267
7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665557
2-(4-methylpiperazin-1-yl)-7-(2-methylpyrazole-3-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665800
7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136816160
7-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136673329
7-[(3,5-difluorophenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865200
7-[(4-fluorophenyl)methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136681438
7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136880722
2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763211

Frequently Asked Questions

What is the IUPAC name of 7-[(3,5-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-[(3,5-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665523) is 7-[(3,5-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-[(3,5-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-[(3,5-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(Cc2cc(F)cc(F)c2)CC3)CC1.
What is the InChIKey of 7-[(3,5-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is VJAAIADMZGRGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O/c1-25-6-8-27(9-7-25)20-23-18-3-5-26(4-2-17(18)19(28)24-20)13-14-10-15(21)12-16(22)11-14/h10-12H,2-9,13H2,1H3,(H,23,24,28).
What are the key properties of 7-[(3,5-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(3,5-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-[(3,5-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 136665523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).