[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone

C18H20N4O2 — CID 97381333

IUPAC[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCc2ncnc([C@H]3CCOC3)c2CC1
InChIInChI=1S/C18H20N4O2/c23-18(16-3-1-2-7-19-16)22-8-4-14-15(5-9-22)20-12-21-17(14)13-6-10-24-11-13/h1-3,7,12-13H,4-6,8-11H2/t13-/m0/s1
InChIKeyCXFYQRLWRGKEQM-ZDUSSCGKSA-N
MW324.38 g/mol
LogP1.62
Rot. Bonds2

About [4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone

[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone (PubChem CID 97381333) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is [4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone
PubChem CID97381333
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCc2ncnc([C@H]3CCOC3)c2CC1
InChIInChI=1S/C18H20N4O2/c23-18(16-3-1-2-7-19-16)22-8-4-14-15(5-9-22)20-12-21-17(14)13-6-10-24-11-13/h1-3,7,12-13H,4-6,8-11H2/t13-/m0/s1
InChIKeyCXFYQRLWRGKEQM-ZDUSSCGKSA-N
XLogP1.62
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

4-[(3S)-oxolan-3-yl]-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97381312
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone
CID 97381402
4-cyclopropyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97404772
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155849307
[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842521
[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 122335131
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone
CID 131688529
pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 155857087
[6-(oxan-4-yl)pyrimidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 146078438
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone
CID 131638653
pyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124961736
[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9209032

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone (CID 97381333) is [4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCc2ncnc([C@H]3CCOC3)c2CC1.
What is the InChIKey of [4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone?
The InChIKey is CXFYQRLWRGKEQM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N4O2/c23-18(16-3-1-2-7-19-16)22-8-4-14-15(5-9-22)20-12-21-17(14)13-6-10-24-11-13/h1-3,7,12-13H,4-6,8-11H2/t13-/m0/s1.
What are the key properties of [4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone?
[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone has a molecular weight of 324.38 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 97381333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).