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

C22H30N4O5 — CID 136665490

IUPAC2-morpholin-4-yl-7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1ccc(CN2CCc3nc(N4CCOCC4)[nH]c(=O)c3CC2)c(OC)c1OC
InChIInChI=1S/C22H30N4O5/c1-28-18-5-4-15(19(29-2)20(18)30-3)14-25-8-6-16-17(7-9-25)23-22(24-21(16)27)26-10-12-31-13-11-26/h4-5H,6-14H2,1-3H3,(H,23,24,27)
InChIKeyLDRZAJNACRJFLW-UHFFFAOYSA-N
MW430.51 g/mol
LogP1.23
Rot. Bonds6

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

2-morpholin-4-yl-7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665490) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-morpholin-4-yl-7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-morpholin-4-yl-7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665490
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name2-morpholin-4-yl-7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1ccc(CN2CCc3nc(N4CCOCC4)[nH]c(=O)c3CC2)c(OC)c1OC
InChIInChI=1S/C22H30N4O5/c1-28-18-5-4-15(19(29-2)20(18)30-3)14-25-8-6-16-17(7-9-25)23-22(24-21(16)27)26-10-12-31-13-11-26/h4-5H,6-14H2,1-3H3,(H,23,24,27)
InChIKeyLDRZAJNACRJFLW-UHFFFAOYSA-N
XLogP1.23
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-morpholin-4-yl-7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-morpholin-4-yl-7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665490) is 2-morpholin-4-yl-7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-morpholin-4-yl-7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-morpholin-4-yl-7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is COc1ccc(CN2CCc3nc(N4CCOCC4)[nH]c(=O)c3CC2)c(OC)c1OC.
What is the InChIKey of 2-morpholin-4-yl-7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is LDRZAJNACRJFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-28-18-5-4-15(19(29-2)20(18)30-3)14-25-8-6-16-17(7-9-25)23-22(24-21(16)27)26-10-12-31-13-11-26/h4-5H,6-14H2,1-3H3,(H,23,24,27).
What are the key properties of 2-morpholin-4-yl-7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-morpholin-4-yl-7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 430.51 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-7-[(2,3,4-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).