5-[3-oxo-3-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)propyl]-1,2-oxazol-3-one

C18H23N5O3 — CID 56903324

IUPAC5-[3-oxo-3-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)propyl]-1,2-oxazol-3-one
SMILESO=C(CCc1cc(=O)[nH]o1)N1CCc2ncnc(N3CCCC3)c2CC1
InChIInChI=1S/C18H23N5O3/c24-16-11-13(26-21-16)3-4-17(25)22-9-5-14-15(6-10-22)19-12-20-18(14)23-7-1-2-8-23/h11-12H,1-10H2,(H,21,24)
InChIKeyATPXNYRKYBPCTD-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.92
Rot. Bonds4

About 5-[3-oxo-3-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)propyl]-1,2-oxazol-3-one

5-[3-oxo-3-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)propyl]-1,2-oxazol-3-one (PubChem CID 56903324) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 5-[3-oxo-3-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)propyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[3-oxo-3-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)propyl]-1,2-oxazol-3-one
PubChem CID56903324
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name5-[3-oxo-3-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)propyl]-1,2-oxazol-3-one
SMILESO=C(CCc1cc(=O)[nH]o1)N1CCc2ncnc(N3CCCC3)c2CC1
InChIInChI=1S/C18H23N5O3/c24-16-11-13(26-21-16)3-4-17(25)22-9-5-14-15(6-10-22)19-12-20-18(14)23-7-1-2-8-23/h11-12H,1-10H2,(H,21,24)
InChIKeyATPXNYRKYBPCTD-UHFFFAOYSA-N
XLogP0.92
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-oxo-3-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)propyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[3-oxo-3-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)propyl]-1,2-oxazol-3-one (CID 56903324) is 5-[3-oxo-3-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)propyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[3-oxo-3-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)propyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[3-oxo-3-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)propyl]-1,2-oxazol-3-one is O=C(CCc1cc(=O)[nH]o1)N1CCc2ncnc(N3CCCC3)c2CC1.
What is the InChIKey of 5-[3-oxo-3-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)propyl]-1,2-oxazol-3-one?
The InChIKey is ATPXNYRKYBPCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c24-16-11-13(26-21-16)3-4-17(25)22-9-5-14-15(6-10-22)19-12-20-18(14)23-7-1-2-8-23/h11-12H,1-10H2,(H,21,24).
What are the key properties of 5-[3-oxo-3-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)propyl]-1,2-oxazol-3-one?
5-[3-oxo-3-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)propyl]-1,2-oxazol-3-one has a molecular weight of 357.41 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-oxo-3-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)propyl]-1,2-oxazol-3-one is sourced from PubChem (CID 56903324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).