(4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide

C19H22N4O4 — CID 155910826

IUPAC(4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
SMILESCNC(=O)[C@H]1CC[C@H]2OCCN(C(=O)c3cnc4ccccn4c3=O)[C@@H]2C1
InChIInChI=1S/C19H22N4O4/c1-20-17(24)12-5-6-15-14(10-12)22(8-9-27-15)18(25)13-11-21-16-4-2-3-7-23(16)19(13)26/h2-4,7,11-12,14-15H,5-6,8-10H2,1H3,(H,20,24)/t12-,14+,15+/m0/s1
InChIKeyZEZHWFLWCPYSQF-NWANDNLSSA-N
MW370.41 g/mol
LogP0.45
Rot. Bonds2

About (4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide

(4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide (PubChem CID 155910826) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is (4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
PubChem CID155910826
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name(4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
SMILESCNC(=O)[C@H]1CC[C@H]2OCCN(C(=O)c3cnc4ccccn4c3=O)[C@@H]2C1
InChIInChI=1S/C19H22N4O4/c1-20-17(24)12-5-6-15-14(10-12)22(8-9-27-15)18(25)13-11-21-16-4-2-3-7-23(16)19(13)26/h2-4,7,11-12,14-15H,5-6,8-10H2,1H3,(H,20,24)/t12-,14+,15+/m0/s1
InChIKeyZEZHWFLWCPYSQF-NWANDNLSSA-N
XLogP0.45
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide (CID 155910826) is (4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide is CNC(=O)[C@H]1CC[C@H]2OCCN(C(=O)c3cnc4ccccn4c3=O)[C@@H]2C1.
What is the InChIKey of (4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
The InChIKey is ZEZHWFLWCPYSQF-NWANDNLSSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-20-17(24)12-5-6-15-14(10-12)22(8-9-27-15)18(25)13-11-21-16-4-2-3-7-23(16)19(13)26/h2-4,7,11-12,14-15H,5-6,8-10H2,1H3,(H,20,24)/t12-,14+,15+/m0/s1.
What are the key properties of (4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide?
(4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-N-methyl-4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 155910826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).