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

C18H24FNO2 — CID 97380582

IUPAC(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1ccc(CN2CCO[C@H]3[C@H](OCC4CC4)CC[C@@H]32)cc1
InChIInChI=1S/C18H24FNO2/c19-15-5-3-13(4-6-15)11-20-9-10-21-18-16(20)7-8-17(18)22-12-14-1-2-14/h3-6,14,16-18H,1-2,7-12H2/t16-,17+,18+/m0/s1
InChIKeyVBIDCZUKVXTXLX-RCCFBDPRSA-N
MW305.39 g/mol
LogP2.98
Rot. Bonds5

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

(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97380582) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97380582
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Name(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1ccc(CN2CCO[C@H]3[C@H](OCC4CC4)CC[C@@H]32)cc1
InChIInChI=1S/C18H24FNO2/c19-15-5-3-13(4-6-15)11-20-9-10-21-18-16(20)7-8-17(18)22-12-14-1-2-14/h3-6,14,16-18H,1-2,7-12H2/t16-,17+,18+/m0/s1
InChIKeyVBIDCZUKVXTXLX-RCCFBDPRSA-N
XLogP2.98
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97380582) is (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Fc1ccc(CN2CCO[C@H]3[C@H](OCC4CC4)CC[C@@H]32)cc1.
What is the InChIKey of (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is VBIDCZUKVXTXLX-RCCFBDPRSA-N. The full InChI is InChI=1S/C18H24FNO2/c19-15-5-3-13(4-6-15)11-20-9-10-21-18-16(20)7-8-17(18)22-12-14-1-2-14/h3-6,14,16-18H,1-2,7-12H2/t16-,17+,18+/m0/s1.
What are the key properties of (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 305.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97380582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).