1-[2-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]pyrrolidin-2-one

C18H25N5O3 — CID 56905337

IUPAC1-[2-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]pyrrolidin-2-one
SMILESO=C(CN1CCCC1=O)N1CCc2ncnc(N3CCOCC3)c2CC1
InChIInChI=1S/C18H25N5O3/c24-16-2-1-5-23(16)12-17(25)21-6-3-14-15(4-7-21)19-13-20-18(14)22-8-10-26-11-9-22/h13H,1-12H2
InChIKeyNRVXEHWYPOFGTO-UHFFFAOYSA-N
MW359.43 g/mol
LogP-0.14
Rot. Bonds3

About 1-[2-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]pyrrolidin-2-one

1-[2-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]pyrrolidin-2-one (PubChem CID 56905337) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[2-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]pyrrolidin-2-one
PubChem CID56905337
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name1-[2-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]pyrrolidin-2-one
SMILESO=C(CN1CCCC1=O)N1CCc2ncnc(N3CCOCC3)c2CC1
InChIInChI=1S/C18H25N5O3/c24-16-2-1-5-23(16)12-17(25)21-6-3-14-15(4-7-21)19-13-20-18(14)22-8-10-26-11-9-22/h13H,1-12H2
InChIKeyNRVXEHWYPOFGTO-UHFFFAOYSA-N
XLogP-0.14
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]pyrrolidin-2-one (CID 56905337) is 1-[2-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]pyrrolidin-2-one is O=C(CN1CCCC1=O)N1CCc2ncnc(N3CCOCC3)c2CC1.
What is the InChIKey of 1-[2-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]pyrrolidin-2-one?
The InChIKey is NRVXEHWYPOFGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c24-16-2-1-5-23(16)12-17(25)21-6-3-14-15(4-7-21)19-13-20-18(14)22-8-10-26-11-9-22/h13H,1-12H2.
What are the key properties of 1-[2-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]pyrrolidin-2-one?
1-[2-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]pyrrolidin-2-one has a molecular weight of 359.43 g/mol, XLogP of -0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]pyrrolidin-2-one is sourced from PubChem (CID 56905337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).