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

C19H23ClN4O2 — CID 136665781

IUPAC7-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1cccc(Cl)c1)CC2
InChIInChI=1S/C19H23ClN4O2/c20-15-3-1-2-14(12-15)13-23-6-4-16-17(5-7-23)21-19(22-18(16)25)24-8-10-26-11-9-24/h1-3,12H,4-11,13H2,(H,21,22,25)
InChIKeyYKIGPNTYACBNPV-UHFFFAOYSA-N
MW374.87 g/mol
LogP1.86
Rot. Bonds3

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

7-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665781) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665781
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Name7-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1cccc(Cl)c1)CC2
InChIInChI=1S/C19H23ClN4O2/c20-15-3-1-2-14(12-15)13-23-6-4-16-17(5-7-23)21-19(22-18(16)25)24-8-10-26-11-9-24/h1-3,12H,4-11,13H2,(H,21,22,25)
InChIKeyYKIGPNTYACBNPV-UHFFFAOYSA-N
XLogP1.86
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665781) is 7-[(3-chlorophenyl)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-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is O=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1cccc(Cl)c1)CC2.
What is the InChIKey of 7-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is YKIGPNTYACBNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c20-15-3-1-2-14(12-15)13-23-6-4-16-17(5-7-23)21-19(22-18(16)25)24-8-10-26-11-9-24/h1-3,12H,4-11,13H2,(H,21,22,25).
What are the key properties of 7-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 374.87 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).