(3R)-4-[4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C22H21FN4O3 — CID 67799810

IUPAC(3R)-4-[4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCc1noc(CN(c2ccc(F)cc2)C2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)n1
InChIInChI=1S/C22H21FN4O3/c1-13-25-19(30-26-13)12-27(16-7-5-15(23)6-8-16)20-17-10-14(11-24)4-9-18(17)29-22(2,3)21(20)28/h4-10,20-21,28H,12H2,1-3H3/t20?,21-/m1/s1
InChIKeySTBUTNTWJBBPDH-BPGUCPLFSA-N
MW408.43 g/mol
LogP3.67
Rot. Bonds4

About (3R)-4-[4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

(3R)-4-[4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 67799810) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is (3R)-4-[4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3R)-4-[4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID67799810
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name(3R)-4-[4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCc1noc(CN(c2ccc(F)cc2)C2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)n1
InChIInChI=1S/C22H21FN4O3/c1-13-25-19(30-26-13)12-27(16-7-5-15(23)6-8-16)20-17-10-14(11-24)4-9-18(17)29-22(2,3)21(20)28/h4-10,20-21,28H,12H2,1-3H3/t20?,21-/m1/s1
InChIKeySTBUTNTWJBBPDH-BPGUCPLFSA-N
XLogP3.67
TPSA95.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3R)-4-[4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 67799810) is (3R)-4-[4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3R)-4-[4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3R)-4-[4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is Cc1noc(CN(c2ccc(F)cc2)C2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)n1.
What is the InChIKey of (3R)-4-[4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is STBUTNTWJBBPDH-BPGUCPLFSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-13-25-19(30-26-13)12-27(16-7-5-15(23)6-8-16)20-17-10-14(11-24)4-9-18(17)29-22(2,3)21(20)28/h4-10,20-21,28H,12H2,1-3H3/t20?,21-/m1/s1.
What are the key properties of (3R)-4-[4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
(3R)-4-[4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 408.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 67799810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).