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

C22H30N4O4 — CID 136665491

IUPAC7-[(4-ethoxy-3-methoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCCOc1ccc(CN2CCc3nc(N4CCOCC4)[nH]c(=O)c3CC2)cc1OC
InChIInChI=1S/C22H30N4O4/c1-3-30-19-5-4-16(14-20(19)28-2)15-25-8-6-17-18(7-9-25)23-22(24-21(17)27)26-10-12-29-13-11-26/h4-5,14H,3,6-13,15H2,1-2H3,(H,23,24,27)
InChIKeyCBMKUZXVKYNYMU-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.61
Rot. Bonds6

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

7-[(4-ethoxy-3-methoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665491) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 7-[(4-ethoxy-3-methoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(4-ethoxy-3-methoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665491
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name7-[(4-ethoxy-3-methoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCCOc1ccc(CN2CCc3nc(N4CCOCC4)[nH]c(=O)c3CC2)cc1OC
InChIInChI=1S/C22H30N4O4/c1-3-30-19-5-4-16(14-20(19)28-2)15-25-8-6-17-18(7-9-25)23-22(24-21(17)27)26-10-12-29-13-11-26/h4-5,14H,3,6-13,15H2,1-2H3,(H,23,24,27)
InChIKeyCBMKUZXVKYNYMU-UHFFFAOYSA-N
XLogP1.61
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-ethoxy-3-methoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(4-ethoxy-3-methoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665491) is 7-[(4-ethoxy-3-methoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(4-ethoxy-3-methoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(4-ethoxy-3-methoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CCOc1ccc(CN2CCc3nc(N4CCOCC4)[nH]c(=O)c3CC2)cc1OC.
What is the InChIKey of 7-[(4-ethoxy-3-methoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is CBMKUZXVKYNYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-3-30-19-5-4-16(14-20(19)28-2)15-25-8-6-17-18(7-9-25)23-22(24-21(17)27)26-10-12-29-13-11-26/h4-5,14H,3,6-13,15H2,1-2H3,(H,23,24,27).
What are the key properties of 7-[(4-ethoxy-3-methoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(4-ethoxy-3-methoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 414.51 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-ethoxy-3-methoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).