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

C18H23N5O3 — CID 95896539

IUPAC[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone
SMILESO=C(c1ccon1)N1CCc2ncnc(N3CCC[C@@H](CO)C3)c2CC1
InChIInChI=1S/C18H23N5O3/c24-11-13-2-1-6-23(10-13)17-14-3-7-22(8-4-15(14)19-12-20-17)18(25)16-5-9-26-21-16/h5,9,12-13,24H,1-4,6-8,10-11H2/t13-/m1/s1
InChIKeyHDMCROIKAUNPPZ-CYBMUJFWSA-N
MW357.41 g/mol
LogP0.91
Rot. Bonds3

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

[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone (PubChem CID 95896539) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is [4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone
PubChem CID95896539
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone
SMILESO=C(c1ccon1)N1CCc2ncnc(N3CCC[C@@H](CO)C3)c2CC1
InChIInChI=1S/C18H23N5O3/c24-11-13-2-1-6-23(10-13)17-14-3-7-22(8-4-15(14)19-12-20-17)18(25)16-5-9-26-21-16/h5,9,12-13,24H,1-4,6-8,10-11H2/t13-/m1/s1
InChIKeyHDMCROIKAUNPPZ-CYBMUJFWSA-N
XLogP0.91
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone (CID 95896539) is [4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone is O=C(c1ccon1)N1CCc2ncnc(N3CCC[C@@H](CO)C3)c2CC1.
What is the InChIKey of [4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone?
The InChIKey is HDMCROIKAUNPPZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N5O3/c24-11-13-2-1-6-23(10-13)17-14-3-7-22(8-4-15(14)19-12-20-17)18(25)16-5-9-26-21-16/h5,9,12-13,24H,1-4,6-8,10-11H2/t13-/m1/s1.
What are the key properties of [4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone?
[4-[(3R)-3-(hydroxymethyl)piperidin-1-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 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 95896539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).