1-[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]-N,N-dimethylmethanamine

C24H30FN5O2 — CID 10048840

IUPAC1-[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cccc(OC[C@@H]2CC[C@H]3CN(c4noc5ccc(F)cc45)CCN3C2)n1
InChIInChI=1S/C24H30FN5O2/c1-28(2)14-19-4-3-5-23(26-19)31-16-17-6-8-20-15-30(11-10-29(20)13-17)24-21-12-18(25)7-9-22(21)32-27-24/h3-5,7,9,12,17,20H,6,8,10-11,13-16H2,1-2H3/t17-,20+/m1/s1
InChIKeyCSGMAPHXNZBJNQ-XLIONFOSSA-N
MW439.54 g/mol
LogP3.40
Rot. Bonds6

About 1-[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]-N,N-dimethylmethanamine

1-[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]-N,N-dimethylmethanamine (PubChem CID 10048840) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]-N,N-dimethylmethanamine
PubChem CID10048840
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC Name1-[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cccc(OC[C@@H]2CC[C@H]3CN(c4noc5ccc(F)cc45)CCN3C2)n1
InChIInChI=1S/C24H30FN5O2/c1-28(2)14-19-4-3-5-23(26-19)31-16-17-6-8-20-15-30(11-10-29(20)13-17)24-21-12-18(25)7-9-22(21)32-27-24/h3-5,7,9,12,17,20H,6,8,10-11,13-16H2,1-2H3/t17-,20+/m1/s1
InChIKeyCSGMAPHXNZBJNQ-XLIONFOSSA-N
XLogP3.40
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]-N,N-dimethylmethanamine (CID 10048840) is 1-[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]-N,N-dimethylmethanamine is CN(C)Cc1cccc(OC[C@@H]2CC[C@H]3CN(c4noc5ccc(F)cc45)CCN3C2)n1.
What is the InChIKey of 1-[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]-N,N-dimethylmethanamine?
The InChIKey is CSGMAPHXNZBJNQ-XLIONFOSSA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-28(2)14-19-4-3-5-23(26-19)31-16-17-6-8-20-15-30(11-10-29(20)13-17)24-21-12-18(25)7-9-22(21)32-27-24/h3-5,7,9,12,17,20H,6,8,10-11,13-16H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of 1-[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]-N,N-dimethylmethanamine?
1-[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]-N,N-dimethylmethanamine has a molecular weight of 439.54 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 10048840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).