(2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,2-oxazol-3-yl)methanone

C18H23N5O3 — CID 56884937

IUPAC(2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,2-oxazol-3-yl)methanone
SMILESCCc1nc2c(c(N3CCOCC3)n1)CCN(C(=O)c1ccon1)CC2
InChIInChI=1S/C18H23N5O3/c1-2-16-19-14-4-7-23(18(24)15-5-10-26-21-15)6-3-13(14)17(20-16)22-8-11-25-12-9-22/h5,10H,2-4,6-9,11-12H2,1H3
InChIKeyRJHWEXKIWHUQMF-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.10
Rot. Bonds3

About (2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,2-oxazol-3-yl)methanone

(2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,2-oxazol-3-yl)methanone (PubChem CID 56884937) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name(2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,2-oxazol-3-yl)methanone
PubChem CID56884937
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,2-oxazol-3-yl)methanone
SMILESCCc1nc2c(c(N3CCOCC3)n1)CCN(C(=O)c1ccon1)CC2
InChIInChI=1S/C18H23N5O3/c1-2-16-19-14-4-7-23(18(24)15-5-10-26-21-15)6-3-13(14)17(20-16)22-8-11-25-12-9-22/h5,10H,2-4,6-9,11-12H2,1H3
InChIKeyRJHWEXKIWHUQMF-UHFFFAOYSA-N
XLogP1.10
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,2-oxazol-3-yl)methanone?
The IUPAC name of (2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,2-oxazol-3-yl)methanone (CID 56884937) is (2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,2-oxazol-3-yl)methanone.
What is the SMILES notation for (2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,2-oxazol-3-yl)methanone?
The canonical SMILES for (2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,2-oxazol-3-yl)methanone is CCc1nc2c(c(N3CCOCC3)n1)CCN(C(=O)c1ccon1)CC2.
What is the InChIKey of (2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,2-oxazol-3-yl)methanone?
The InChIKey is RJHWEXKIWHUQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-2-16-19-14-4-7-23(18(24)15-5-10-26-21-15)6-3-13(14)17(20-16)22-8-11-25-12-9-22/h5,10H,2-4,6-9,11-12H2,1H3.
What are the key properties of (2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,2-oxazol-3-yl)methanone?
(2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,2-oxazol-3-yl)methanone has a molecular weight of 357.41 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 56884937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).