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

C18H17ClN2O4 — CID 90806930

IUPAC2-chloro-4-[(1R,2R,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile
SMILESC[C@@]12C[C@@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(Cl)c1)O2
InChIInChI=1S/C18H17ClN2O4/c1-17-7-12(22)18(25-17)4-5-24-16-14(18)13(17)15(23)21(16)10-3-2-9(8-20)11(19)6-10/h2-3,6,12-14,16,22H,4-5,7H2,1H3/t12-,13-,14+,16+,17-,18+/m1/s1
InChIKeyUGMBHBNHJGDRSP-OFUSBLFOSA-N
MW360.80 g/mol
LogP1.83
Rot. Bonds1

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

2-chloro-4-[(1R,2R,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile (PubChem CID 90806930) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is 2-chloro-4-[(1R,2R,4R,5S,8S,12R)-2-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-4-[(1R,2R,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile
PubChem CID90806930
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name2-chloro-4-[(1R,2R,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile
SMILESC[C@@]12C[C@@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(Cl)c1)O2
InChIInChI=1S/C18H17ClN2O4/c1-17-7-12(22)18(25-17)4-5-24-16-14(18)13(17)15(23)21(16)10-3-2-9(8-20)11(19)6-10/h2-3,6,12-14,16,22H,4-5,7H2,1H3/t12-,13-,14+,16+,17-,18+/m1/s1
InChIKeyUGMBHBNHJGDRSP-OFUSBLFOSA-N
XLogP1.83
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-[(1R,2R,4R,5S,8S,12R)-2-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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Related Compounds

4-[(1R,2S,4R,8S)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 71043353
3-chloro-5-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]pyridine-2-carbonitrile
CID 91555791
N-[(1R,2R,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]benzenesulfonamide
CID 91448686
(1R,2S,4R,5S,8S,12R)-7-(3-bromo-4-chlorophenyl)-2-hydroxy-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one
CID 91417583
4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]naphthalene-1-carbonitrile
CID 59635944
N-[(1R,2S,4R,5S,8S,12R)-7-(3-chloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide
CID 90994148
4-[(1R,2S,4R,5S,8S,13R)-2-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 91144237
[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-methylcarbamic acid
CID 67004926
N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-2,2,2-trifluoroethanesulfonamide
CID 59636081
2-bromo-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 91541354
4-[(1S,5R,8R,9R,10S,12R,13S)-9-methyl-7-oxo-4,11,14-trioxa-6-azapentacyclo[6.4.1.11,9.05,13.010,12]tetradecan-6-yl]-2-(trifluoromethyl)benzonitrile
CID 59635917
4-[(1R,2R,3R,4R,5R,8R,12S)-3-amino-2,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 59635876

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1R,2R,4R,5S,8S,12R)-2-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-4-[(1R,2R,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile (CID 90806930) is 2-chloro-4-[(1R,2R,4R,5S,8S,12R)-2-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-4-[(1R,2R,4R,5S,8S,12R)-2-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-4-[(1R,2R,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile is C[C@@]12C[C@@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(Cl)c1)O2.
What is the InChIKey of 2-chloro-4-[(1R,2R,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile?
The InChIKey is UGMBHBNHJGDRSP-OFUSBLFOSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-17-7-12(22)18(25-17)4-5-24-16-14(18)13(17)15(23)21(16)10-3-2-9(8-20)11(19)6-10/h2-3,6,12-14,16,22H,4-5,7H2,1H3/t12-,13-,14+,16+,17-,18+/m1/s1.
What are the key properties of 2-chloro-4-[(1R,2R,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile?
2-chloro-4-[(1R,2R,4R,5S,8S,12R)-2-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 360.80 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1R,2R,4R,5S,8S,12R)-2-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 90806930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).