(4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C20H22F2N2O2 — CID 155877318

IUPAC(4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1ccc(CN2CCO[C@H]3[C@@H](OCc4ccncc4)CC[C@@H]32)cc1F
InChIInChI=1S/C20H22F2N2O2/c21-16-2-1-15(11-17(16)22)12-24-9-10-25-20-18(24)3-4-19(20)26-13-14-5-7-23-8-6-14/h1-2,5-8,11,18-20H,3-4,9-10,12-13H2/t18-,19-,20+/m0/s1
InChIKeyHXJAKKGWGAXHGT-SLFFLAALSA-N
MW360.40 g/mol
LogP3.31
Rot. Bonds5

About (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 155877318) has the molecular formula C20H22F2N2O2 and a molecular weight of 360.40 g/mol. Its IUPAC name is (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID155877318
Molecular FormulaC20H22F2N2O2
Molecular Weight360.40 g/mol
Exact Mass360.16
IUPAC Name(4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1ccc(CN2CCO[C@H]3[C@@H](OCc4ccncc4)CC[C@@H]32)cc1F
InChIInChI=1S/C20H22F2N2O2/c21-16-2-1-15(11-17(16)22)12-24-9-10-25-20-18(24)3-4-19(20)26-13-14-5-7-23-8-6-14/h1-2,5-8,11,18-20H,3-4,9-10,12-13H2/t18-,19-,20+/m0/s1
InChIKeyHXJAKKGWGAXHGT-SLFFLAALSA-N
XLogP3.31
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Related Compounds

(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366008
(4aS,7S,7aR)-4-[(3-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 155876542
(4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365201
(4aS,7S,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366001
(4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365603
(4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380608
(4aS,7S,7aR)-4-(2-phenylethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 155875865
(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365468
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365965
(4aS,7S,7aR)-4-[(4,5-dimethylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155849121
(4aS,7S,7aR)-4-(furan-2-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155841790
(4aS,7R,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155837478

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 155877318) is (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Fc1ccc(CN2CCO[C@H]3[C@@H](OCc4ccncc4)CC[C@@H]32)cc1F.
What is the InChIKey of (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is HXJAKKGWGAXHGT-SLFFLAALSA-N. The full InChI is InChI=1S/C20H22F2N2O2/c21-16-2-1-15(11-17(16)22)12-24-9-10-25-20-18(24)3-4-19(20)26-13-14-5-7-23-8-6-14/h1-2,5-8,11,18-20H,3-4,9-10,12-13H2/t18-,19-,20+/m0/s1.
What are the key properties of (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 360.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 155877318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).