1-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]pyrrolidin-2-one

C18H22N4O3 — CID 139351293

IUPAC1-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]pyrrolidin-2-one
SMILESO=C(c1cnc2c(c1)OCC1(CC1)N2)N1CC[C@H](N2CCCC2=O)C1
InChIInChI=1S/C18H22N4O3/c23-15-2-1-6-22(15)13-3-7-21(10-13)17(24)12-8-14-16(19-9-12)20-18(4-5-18)11-25-14/h8-9,13H,1-7,10-11H2,(H,19,20)/t13-/m0/s1
InChIKeyAEHOPJDPSNLQPB-ZDUSSCGKSA-N
MW342.40 g/mol
LogP1.26
Rot. Bonds2

About 1-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]pyrrolidin-2-one

1-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]pyrrolidin-2-one (PubChem CID 139351293) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]pyrrolidin-2-one
PubChem CID139351293
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]pyrrolidin-2-one
SMILESO=C(c1cnc2c(c1)OCC1(CC1)N2)N1CC[C@H](N2CCCC2=O)C1
InChIInChI=1S/C18H22N4O3/c23-15-2-1-6-22(15)13-3-7-21(10-13)17(24)12-8-14-16(19-9-12)20-18(4-5-18)11-25-14/h8-9,13H,1-7,10-11H2,(H,19,20)/t13-/m0/s1
InChIKeyAEHOPJDPSNLQPB-ZDUSSCGKSA-N
XLogP1.26
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]pyrrolidin-2-one (CID 139351293) is 1-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]pyrrolidin-2-one is O=C(c1cnc2c(c1)OCC1(CC1)N2)N1CC[C@H](N2CCCC2=O)C1.
What is the InChIKey of 1-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]pyrrolidin-2-one?
The InChIKey is AEHOPJDPSNLQPB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-15-2-1-6-22(15)13-3-7-21(10-13)17(24)12-8-14-16(19-9-12)20-18(4-5-18)11-25-14/h8-9,13H,1-7,10-11H2,(H,19,20)/t13-/m0/s1.
What are the key properties of 1-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]pyrrolidin-2-one?
1-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]pyrrolidin-2-one has a molecular weight of 342.40 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 139351293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).