3-[2-[(4aS,7aR)-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

C28H32ClF2N7O3 — CID 90684121

IUPAC3-[2-[(4aS,7aR)-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCO[C@@H]4CCC(F)(F)[C@H]43)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H32ClF2N7O3/c1-15-2-4-16(5-3-15)14-38-23-19(34-26(38)37-8-9-40-21-6-7-28(30,31)24(21)37)11-20(25-35-27(39)41-36-25)33-22(23)17-10-18(29)13-32-12-17/h10-13,15-16,21,24-25,36H,2-9,14H2,1H3,(H,35,39)/t15?,16?,21-,24+,25?/m1/s1
InChIKeyFKMIXCOWIDCEQQ-JEZSQOPYSA-N
MW588.06 g/mol
LogP5.22
Rot. Bonds5

About 3-[2-[(4aS,7aR)-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

3-[2-[(4aS,7aR)-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 90684121) has the molecular formula C28H32ClF2N7O3 and a molecular weight of 588.06 g/mol. Its IUPAC name is 3-[2-[(4aS,7aR)-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[2-[(4aS,7aR)-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID90684121
Molecular FormulaC28H32ClF2N7O3
Molecular Weight588.06 g/mol
Exact Mass587.22
IUPAC Name3-[2-[(4aS,7aR)-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCO[C@@H]4CCC(F)(F)[C@H]43)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H32ClF2N7O3/c1-15-2-4-16(5-3-15)14-38-23-19(34-26(38)37-8-9-40-21-6-7-28(30,31)24(21)37)11-20(25-35-27(39)41-36-25)33-22(23)17-10-18(29)13-32-12-17/h10-13,15-16,21,24-25,36H,2-9,14H2,1H3,(H,35,39)/t15?,16?,21-,24+,25?/m1/s1
InChIKeyFKMIXCOWIDCEQQ-JEZSQOPYSA-N
XLogP5.22
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.06
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[2-[(4aS,7aR)-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4aS,7aR)-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[2-[(4aS,7aR)-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (CID 90684121) is 3-[2-[(4aS,7aR)-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[2-[(4aS,7aR)-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[2-[(4aS,7aR)-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCO[C@@H]4CCC(F)(F)[C@H]43)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[2-[(4aS,7aR)-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is FKMIXCOWIDCEQQ-JEZSQOPYSA-N. The full InChI is InChI=1S/C28H32ClF2N7O3/c1-15-2-4-16(5-3-15)14-38-23-19(34-26(38)37-8-9-40-21-6-7-28(30,31)24(21)37)11-20(25-35-27(39)41-36-25)33-22(23)17-10-18(29)13-32-12-17/h10-13,15-16,21,24-25,36H,2-9,14H2,1H3,(H,35,39)/t15?,16?,21-,24+,25?/m1/s1.
What are the key properties of 3-[2-[(4aS,7aR)-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
3-[2-[(4aS,7aR)-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 588.06 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4aS,7aR)-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 90684121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).