N-[[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]methyl]-3-methylbutan-2-amine

C27H36FN5O2 — CID 10005437

IUPACN-[[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]methyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCc1cccc(OC[C@@H]2CC[C@H]3CN(c4noc5ccc(F)cc45)CCN3C2)n1
InChIInChI=1S/C27H36FN5O2/c1-18(2)19(3)29-14-22-5-4-6-26(30-22)34-17-20-7-9-23-16-33(12-11-32(23)15-20)27-24-13-21(28)8-10-25(24)35-31-27/h4-6,8,10,13,18-20,23,29H,7,9,11-12,14-17H2,1-3H3/t19?,20-,23+/m1/s1
InChIKeyBMNYFQTXQPAJIT-WJJSNJRJSA-N
MW481.62 g/mol
LogP4.48
Rot. Bonds8

About N-[[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]methyl]-3-methylbutan-2-amine

N-[[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]methyl]-3-methylbutan-2-amine (PubChem CID 10005437) has the molecular formula C27H36FN5O2 and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[[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]methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[[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]methyl]-3-methylbutan-2-amine
PubChem CID10005437
Molecular FormulaC27H36FN5O2
Molecular Weight481.62 g/mol
Exact Mass481.29
IUPAC NameN-[[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]methyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCc1cccc(OC[C@@H]2CC[C@H]3CN(c4noc5ccc(F)cc45)CCN3C2)n1
InChIInChI=1S/C27H36FN5O2/c1-18(2)19(3)29-14-22-5-4-6-26(30-22)34-17-20-7-9-23-16-33(12-11-32(23)15-20)27-24-13-21(28)8-10-25(24)35-31-27/h4-6,8,10,13,18-20,23,29H,7,9,11-12,14-17H2,1-3H3/t19?,20-,23+/m1/s1
InChIKeyBMNYFQTXQPAJIT-WJJSNJRJSA-N
XLogP4.48
TPSA66.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[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]methyl]-3-methylbutan-2-amine with MolForge

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Related Compounds

6-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-N-methylpyridine-2-carboxamide
CID 145975393
trans-N-(4-{2-[4-(6-Methyl-furo[3,2-c]pyridin-4-yl)-piperazin-1-yl]-ethyl}-cyclohexyl)-2-(tetrahydro-pyran-4-yl)-acetamide
CID 67125771
7-[2-[4-(1,2-Benzoxazol-3-yl)piperazin-1-yl]ethyl]-2-methoxy-5,6-dihydro-1,7-naphthyridin-8-one
CID 146343489
5-Fluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
CID 9825706
4-Fluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
CID 9847280
N-[[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]methyl]cyclohexanamine
CID 9870341
3-[(7R,9aS)-7-[[3-(morpholin-4-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole
CID 9891334
N-[[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]methyl]-1-(oxolan-2-yl)methanamine
CID 9983258
2-[[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]methyl-ethylamino]ethanol
CID 10028254
[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]methanol
CID 10047297
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
[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]methyl methanesulfonate
CID 10323287

Frequently Asked Questions

What is the IUPAC name of N-[[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]methyl]-3-methylbutan-2-amine?
The IUPAC name of N-[[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]methyl]-3-methylbutan-2-amine (CID 10005437) is N-[[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]methyl]-3-methylbutan-2-amine.
What is the SMILES notation for N-[[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]methyl]-3-methylbutan-2-amine?
The canonical SMILES for N-[[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]methyl]-3-methylbutan-2-amine is CC(C)C(C)NCc1cccc(OC[C@@H]2CC[C@H]3CN(c4noc5ccc(F)cc45)CCN3C2)n1.
What is the InChIKey of N-[[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]methyl]-3-methylbutan-2-amine?
The InChIKey is BMNYFQTXQPAJIT-WJJSNJRJSA-N. The full InChI is InChI=1S/C27H36FN5O2/c1-18(2)19(3)29-14-22-5-4-6-26(30-22)34-17-20-7-9-23-16-33(12-11-32(23)15-20)27-24-13-21(28)8-10-25(24)35-31-27/h4-6,8,10,13,18-20,23,29H,7,9,11-12,14-17H2,1-3H3/t19?,20-,23+/m1/s1.
What are the key properties of N-[[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]methyl]-3-methylbutan-2-amine?
N-[[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]methyl]-3-methylbutan-2-amine has a molecular weight of 481.62 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[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]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 10005437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).