2-chloro-3-fluoro-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile

C18H16ClFN2O4 — CID 90857893

IUPAC2-chloro-3-fluoro-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile
SMILESC[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(Cl)c1F)C[C@H]2O
InChIInChI=1S/C18H16ClFN2O4/c1-17-10(23)6-18(26-17)4-5-25-16-12(18)11(17)15(24)22(16)9-3-2-8(7-21)13(19)14(9)20/h2-3,10-12,16,23H,4-6H2,1H3/t10-,11-,12+,16+,17-,18+/m1/s1
InChIKeyBKYCQFLKCFSIRE-NCIPKWIHSA-N
MW378.79 g/mol
LogP1.97
Rot. Bonds1

About 2-chloro-3-fluoro-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile

2-chloro-3-fluoro-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile (PubChem CID 90857893) has the molecular formula C18H16ClFN2O4 and a molecular weight of 378.79 g/mol. Its IUPAC name is 2-chloro-3-fluoro-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-3-fluoro-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile
PubChem CID90857893
Molecular FormulaC18H16ClFN2O4
Molecular Weight378.79 g/mol
Exact Mass378.08
IUPAC Name2-chloro-3-fluoro-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile
SMILESC[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(Cl)c1F)C[C@H]2O
InChIInChI=1S/C18H16ClFN2O4/c1-17-10(23)6-18(26-17)4-5-25-16-12(18)11(17)15(24)22(16)9-3-2-8(7-21)13(19)14(9)20/h2-3,10-12,16,23H,4-6H2,1H3/t10-,11-,12+,16+,17-,18+/m1/s1
InChIKeyBKYCQFLKCFSIRE-NCIPKWIHSA-N
XLogP1.97
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-3-fluoro-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile?
The IUPAC name of 2-chloro-3-fluoro-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile (CID 90857893) is 2-chloro-3-fluoro-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile.
What is the SMILES notation for 2-chloro-3-fluoro-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile?
The canonical SMILES for 2-chloro-3-fluoro-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile is C[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(Cl)c1F)C[C@H]2O.
What is the InChIKey of 2-chloro-3-fluoro-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile?
The InChIKey is BKYCQFLKCFSIRE-NCIPKWIHSA-N. The full InChI is InChI=1S/C18H16ClFN2O4/c1-17-10(23)6-18(26-17)4-5-25-16-12(18)11(17)15(24)22(16)9-3-2-8(7-21)13(19)14(9)20/h2-3,10-12,16,23H,4-6H2,1H3/t10-,11-,12+,16+,17-,18+/m1/s1.
What are the key properties of 2-chloro-3-fluoro-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile?
2-chloro-3-fluoro-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile has a molecular weight of 378.79 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile is sourced from PubChem (CID 90857893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).