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

C18H24FNO2 — CID 124522318

IUPAC(4aS,6S,7aR)-4-[(4-fluorophenyl)methyl]-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESC=CCOC[C@@H]1C[C@H]2OCCN(Cc3ccc(F)cc3)[C@H]2C1
InChIInChI=1S/C18H24FNO2/c1-2-8-21-13-15-10-17-18(11-15)22-9-7-20(17)12-14-3-5-16(19)6-4-14/h2-6,15,17-18H,1,7-13H2/t15-,17-,18+/m0/s1
InChIKeyBOJGAKMHKLZJOQ-RYQLBKOJSA-N
MW305.39 g/mol
LogP3.01
Rot. Bonds6

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

(4aS,6S,7aR)-4-[(4-fluorophenyl)methyl]-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 124522318) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is (4aS,6S,7aR)-4-[(4-fluorophenyl)methyl]-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,6S,7aR)-4-[(4-fluorophenyl)methyl]-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID124522318
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Name(4aS,6S,7aR)-4-[(4-fluorophenyl)methyl]-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESC=CCOC[C@@H]1C[C@H]2OCCN(Cc3ccc(F)cc3)[C@H]2C1
InChIInChI=1S/C18H24FNO2/c1-2-8-21-13-15-10-17-18(11-15)22-9-7-20(17)12-14-3-5-16(19)6-4-14/h2-6,15,17-18H,1,7-13H2/t15-,17-,18+/m0/s1
InChIKeyBOJGAKMHKLZJOQ-RYQLBKOJSA-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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Frequently Asked Questions

What is the IUPAC name of (4aS,6S,7aR)-4-[(4-fluorophenyl)methyl]-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (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) is (4aS,6S,7aR)-4-[(4-fluorophenyl)methyl]-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,6S,7aR)-4-[(4-fluorophenyl)methyl]-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,6S,7aR)-4-[(4-fluorophenyl)methyl]-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is C=CCOC[C@@H]1C[C@H]2OCCN(Cc3ccc(F)cc3)[C@H]2C1.
What is the InChIKey of (4aS,6S,7aR)-4-[(4-fluorophenyl)methyl]-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is BOJGAKMHKLZJOQ-RYQLBKOJSA-N. The full InChI is InChI=1S/C18H24FNO2/c1-2-8-21-13-15-10-17-18(11-15)22-9-7-20(17)12-14-3-5-16(19)6-4-14/h2-6,15,17-18H,1,7-13H2/t15-,17-,18+/m0/s1.
What are the key properties of (4aS,6S,7aR)-4-[(4-fluorophenyl)methyl]-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,6S,7aR)-4-[(4-fluorophenyl)methyl]-6-(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 (4aS,6S,7aR)-4-[(4-fluorophenyl)methyl]-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 124522318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).