(4aS,8aS)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C18H23N3O — CID 94414210

IUPAC(4aS,8aS)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCc1nc2ccccc2nc1CN1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H23N3O/c1-13-16(20-15-7-3-2-6-14(15)19-13)12-21-10-11-22-18-9-5-4-8-17(18)21/h2-3,6-7,17-18H,4-5,8-12H2,1H3/t17-,18-/m0/s1
InChIKeyKDHJQPVRPNVHDR-ROUUACIJSA-N
MW297.40 g/mol
LogP3.08
Rot. Bonds2

About (4aS,8aS)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

(4aS,8aS)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 94414210) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is (4aS,8aS)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aS)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID94414210
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name(4aS,8aS)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCc1nc2ccccc2nc1CN1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H23N3O/c1-13-16(20-15-7-3-2-6-14(15)19-13)12-21-10-11-22-18-9-5-4-8-17(18)21/h2-3,6-7,17-18H,4-5,8-12H2,1H3/t17-,18-/m0/s1
InChIKeyKDHJQPVRPNVHDR-ROUUACIJSA-N
XLogP3.08
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aS,8aS)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 94414210) is (4aS,8aS)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aS,8aS)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aS,8aS)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is Cc1nc2ccccc2nc1CN1CCO[C@H]2CCCC[C@@H]21.
What is the InChIKey of (4aS,8aS)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is KDHJQPVRPNVHDR-ROUUACIJSA-N. The full InChI is InChI=1S/C18H23N3O/c1-13-16(20-15-7-3-2-6-14(15)19-13)12-21-10-11-22-18-9-5-4-8-17(18)21/h2-3,6-7,17-18H,4-5,8-12H2,1H3/t17-,18-/m0/s1.
What are the key properties of (4aS,8aS)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aS,8aS)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 297.40 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 94414210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).