4-[(4-fluorophenyl)methyl]-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C18H24FNO2 — CID 131663256

IUPAC4-[(4-fluorophenyl)methyl]-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESC=CCOCC1CCC2C1OCCN2Cc1ccc(F)cc1
InChIInChI=1S/C18H24FNO2/c1-2-10-21-13-15-5-8-17-18(15)22-11-9-20(17)12-14-3-6-16(19)7-4-14/h2-4,6-7,15,17-18H,1,5,8-13H2
InChIKeyNRPRCRHJOZGKPX-UHFFFAOYSA-N
MW305.39 g/mol
LogP3.01
Rot. Bonds6

About 4-[(4-fluorophenyl)methyl]-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

4-[(4-fluorophenyl)methyl]-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 131663256) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID131663256
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Name4-[(4-fluorophenyl)methyl]-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESC=CCOCC1CCC2C1OCCN2Cc1ccc(F)cc1
InChIInChI=1S/C18H24FNO2/c1-2-10-21-13-15-5-8-17-18(15)22-11-9-20(17)12-14-3-6-16(19)7-4-14/h2-4,6-7,15,17-18H,1,5,8-13H2
InChIKeyNRPRCRHJOZGKPX-UHFFFAOYSA-N
XLogP3.01
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aS,7S,7aR)-4-[(4-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124781740
(4aS,6S,7aR)-4-[(4-fluorophenyl)methyl]-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124522318
4-(4-fluorophenyl)sulfonyl-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131643216
(4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124869709
(4aR,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124782362
[(4aR,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,4-difluorophenyl)methanone
CID 124869052
2-[[(4aS,7S,7aS)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine
CID 124800569
(4aR,7R,7aR)-4-(pyridin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124788932
(4aR,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124795642
[(4aR,7aR)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-4-ylmethanone
CID 133136249
N,N-dimethyl-2-[[4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]ethanamine
CID 131650231
[(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone
CID 97403483

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 131663256) is 4-[(4-fluorophenyl)methyl]-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is C=CCOCC1CCC2C1OCCN2Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is NRPRCRHJOZGKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO2/c1-2-10-21-13-15-5-8-17-18(15)22-11-9-20(17)12-14-3-6-16(19)7-4-14/h2-4,6-7,15,17-18H,1,5,8-13H2.
What are the key properties of 4-[(4-fluorophenyl)methyl]-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
4-[(4-fluorophenyl)methyl]-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 305.39 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 131663256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).