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MOBIQUHOMYZEKJ-ATIYNZHBSA-N

C26H29F3N2O5 — CID 138473888

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone
SMILESCOc1nc(C(=O)N2CC[C@]3(c4cccc(F)c4)OCO[C@@H]3C2)ccc1OCC1CCC(F)(F)CC1
InChIInChI=1S/C26H29F3N2O5/c1-33-23-21(34-15-17-7-9-25(28,29)10-8-17)6-5-20(30-23)24(32)31-12-11-26(22(14-31)35-16-36-26)18-3-2-4-19(27)13-18/h2-6,13,17,22H,7-12,14-16H2,1H3/t22-,26-/m1/s1
InChIKeyMOBIQUHOMYZEKJ-ATIYNZHBSA-N
MW506.52 g/mol
LogP4.55
Rot. Bonds6

About MOBIQUHOMYZEKJ-ATIYNZHBSA-N

MOBIQUHOMYZEKJ-ATIYNZHBSA-N (PubChem CID 138473888) has the molecular formula C26H29F3N2O5 and a molecular weight of 506.52 g/mol. Its IUPAC name is [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone.

Molecular Properties

Compound NameMOBIQUHOMYZEKJ-ATIYNZHBSA-N
PubChem CID138473888
Molecular FormulaC26H29F3N2O5
Molecular Weight506.52 g/mol
Exact Mass506.20
IUPAC Name[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone
SMILESCOc1nc(C(=O)N2CC[C@]3(c4cccc(F)c4)OCO[C@@H]3C2)ccc1OCC1CCC(F)(F)CC1
InChIInChI=1S/C26H29F3N2O5/c1-33-23-21(34-15-17-7-9-25(28,29)10-8-17)6-5-20(30-23)24(32)31-12-11-26(22(14-31)35-16-36-26)18-3-2-4-19(27)13-18/h2-6,13,17,22H,7-12,14-16H2,1H3/t22-,26-/m1/s1
InChIKeyMOBIQUHOMYZEKJ-ATIYNZHBSA-N
XLogP4.55
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of MOBIQUHOMYZEKJ-ATIYNZHBSA-N?
The IUPAC name of MOBIQUHOMYZEKJ-ATIYNZHBSA-N (CID 138473888) is [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone.
What is the SMILES notation for MOBIQUHOMYZEKJ-ATIYNZHBSA-N?
The canonical SMILES for MOBIQUHOMYZEKJ-ATIYNZHBSA-N is COc1nc(C(=O)N2CC[C@]3(c4cccc(F)c4)OCO[C@@H]3C2)ccc1OCC1CCC(F)(F)CC1.
What is the InChIKey of MOBIQUHOMYZEKJ-ATIYNZHBSA-N?
The InChIKey is MOBIQUHOMYZEKJ-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H29F3N2O5/c1-33-23-21(34-15-17-7-9-25(28,29)10-8-17)6-5-20(30-23)24(32)31-12-11-26(22(14-31)35-16-36-26)18-3-2-4-19(27)13-18/h2-6,13,17,22H,7-12,14-16H2,1H3/t22-,26-/m1/s1.
What are the key properties of MOBIQUHOMYZEKJ-ATIYNZHBSA-N?
MOBIQUHOMYZEKJ-ATIYNZHBSA-N has a molecular weight of 506.52 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for MOBIQUHOMYZEKJ-ATIYNZHBSA-N is sourced from PubChem (CID 138473888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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