2-amino-7-fluoro-4-[(8R)-16-fluoro-13-methyl-2-oxo-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile

C24H20F2N6OS — CID 170259081

IUPAC2-amino-7-fluoro-4-[(8R)-16-fluoro-13-methyl-2-oxo-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile
SMILESCc1nn2c3c(cc(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c13)C(=O)N1CCNC[C@H]1CC2
InChIInChI=1S/C24H20F2N6OS/c1-11-18-20(13-2-3-16(25)22-19(13)15(9-27)23(28)34-22)17(26)8-14-21(18)32(30-11)6-4-12-10-29-5-7-31(12)24(14)33/h2-3,8,12,29H,4-7,10,28H2,1H3/t12-/m1/s1
InChIKeyROIZFWCJQDCTSK-GFCCVEGCSA-N
MW478.53 g/mol
LogP3.78
Rot. Bonds1

About 2-amino-7-fluoro-4-[(8R)-16-fluoro-13-methyl-2-oxo-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[(8R)-16-fluoro-13-methyl-2-oxo-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 170259081) has the molecular formula C24H20F2N6OS and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[(8R)-16-fluoro-13-methyl-2-oxo-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-fluoro-4-[(8R)-16-fluoro-13-methyl-2-oxo-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile
PubChem CID170259081
Molecular FormulaC24H20F2N6OS
Molecular Weight478.53 g/mol
Exact Mass478.14
IUPAC Name2-amino-7-fluoro-4-[(8R)-16-fluoro-13-methyl-2-oxo-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile
SMILESCc1nn2c3c(cc(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c13)C(=O)N1CCNC[C@H]1CC2
InChIInChI=1S/C24H20F2N6OS/c1-11-18-20(13-2-3-16(25)22-19(13)15(9-27)23(28)34-22)17(26)8-14-21(18)32(30-11)6-4-12-10-29-5-7-31(12)24(14)33/h2-3,8,12,29H,4-7,10,28H2,1H3/t12-/m1/s1
InChIKeyROIZFWCJQDCTSK-GFCCVEGCSA-N
XLogP3.78
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-7-fluoro-4-[(8R)-16-fluoro-13-methyl-2-oxo-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

2-amino-7-fluoro-4-(16-fluoro-13-methyl-2-oxo-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl)-1-benzothiophene-3-carbonitrile
CID 170259043
2-amino-4-[(8R)-13,16-difluoro-2-oxo-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170259167
2-amino-7-fluoro-4-[(8S)-16-fluoro-13-methyl-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile
CID 170260673
2-amino-7-fluoro-4-(16-fluoro-2-oxo-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl)-1-benzothiophene-3-carbonitrile
CID 170258884
2-amino-4-[(8R)-13,16-difluoro-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170260996
2-amino-4-(7-chloro-9-fluoro-11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170274385
2-amino-7-fluoro-4-[(5R)-16-fluoro-5-methyl-2-oxo-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile
CID 170261239
2-amino-7-fluoro-4-[(5R,8R)-16-fluoro-5-methyl-2-oxo-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile
CID 170259116
2-amino-7-fluoro-4-(16-fluoro-2-oxo-6-prop-2-enoyl-3,6,11,12,13-pentazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl)-1-benzothiophene-3-carbonitrile
CID 170258752
2-amino-7-fluoro-4-[(8S)-16-fluoro-2-oxo-6-prop-2-enoyl-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile
CID 170258276
2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methylpiperazin-1-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 178152783
[4-[(13aS)-7-butoxy-10-chloro-8-fluoro-6-oxo-2,3,4,12,13,13a-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-methylidyneazanium
CID 177352239

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[(8R)-16-fluoro-13-methyl-2-oxo-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-7-fluoro-4-[(8R)-16-fluoro-13-methyl-2-oxo-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile (CID 170259081) is 2-amino-7-fluoro-4-[(8R)-16-fluoro-13-methyl-2-oxo-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-7-fluoro-4-[(8R)-16-fluoro-13-methyl-2-oxo-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-7-fluoro-4-[(8R)-16-fluoro-13-methyl-2-oxo-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile is Cc1nn2c3c(cc(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c13)C(=O)N1CCNC[C@H]1CC2.
What is the InChIKey of 2-amino-7-fluoro-4-[(8R)-16-fluoro-13-methyl-2-oxo-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile?
The InChIKey is ROIZFWCJQDCTSK-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H20F2N6OS/c1-11-18-20(13-2-3-16(25)22-19(13)15(9-27)23(28)34-22)17(26)8-14-21(18)32(30-11)6-4-12-10-29-5-7-31(12)24(14)33/h2-3,8,12,29H,4-7,10,28H2,1H3/t12-/m1/s1.
What are the key properties of 2-amino-7-fluoro-4-[(8R)-16-fluoro-13-methyl-2-oxo-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile?
2-amino-7-fluoro-4-[(8R)-16-fluoro-13-methyl-2-oxo-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 478.53 g/mol, XLogP of 3.78, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-fluoro-4-[(8R)-16-fluoro-13-methyl-2-oxo-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170259081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).