(11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione

C31H30FN5O4S — CID 86343785

IUPAC(11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
SMILESCN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)CCc2cccc(c2)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C1=O
InChIInChI=1S/C31H30FN5O4S/c1-37-17-20-14-21(7-11-27(20)42(40,41)23-8-9-23)35-28(38)12-5-18-3-2-4-19(13-18)29(31(37)39)36-22-6-10-24-25(15-22)26(32)16-34-30(24)33/h2-4,6-7,10-11,13-16,23,29,36H,5,8-9,12,17H2,1H3,(H2,33,34)(H,35,38)/t29-/m1/s1
InChIKeyIEUVVPGYBKEWGD-GDLZYMKVSA-N
MW587.68 g/mol
LogP4.59
Rot. Bonds4

About (11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione

(11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione (PubChem CID 86343785) has the molecular formula C31H30FN5O4S and a molecular weight of 587.68 g/mol. Its IUPAC name is (11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione.

Molecular Properties

Compound Name(11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
PubChem CID86343785
Molecular FormulaC31H30FN5O4S
Molecular Weight587.68 g/mol
Exact Mass587.20
IUPAC Name(11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
SMILESCN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)CCc2cccc(c2)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C1=O
InChIInChI=1S/C31H30FN5O4S/c1-37-17-20-14-21(7-11-27(20)42(40,41)23-8-9-23)35-28(38)12-5-18-3-2-4-19(13-18)29(31(37)39)36-22-6-10-24-25(15-22)26(32)16-34-30(24)33/h2-4,6-7,10-11,13-16,23,29,36H,5,8-9,12,17H2,1H3,(H2,33,34)(H,35,38)/t29-/m1/s1
InChIKeyIEUVVPGYBKEWGD-GDLZYMKVSA-N
XLogP4.59
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione?
The IUPAC name of (11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione (CID 86343785) is (11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione.
What is the SMILES notation for (11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione?
The canonical SMILES for (11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione is CN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)CCc2cccc(c2)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C1=O.
What is the InChIKey of (11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione?
The InChIKey is IEUVVPGYBKEWGD-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H30FN5O4S/c1-37-17-20-14-21(7-11-27(20)42(40,41)23-8-9-23)35-28(38)12-5-18-3-2-4-19(13-18)29(31(37)39)36-22-6-10-24-25(15-22)26(32)16-34-30(24)33/h2-4,6-7,10-11,13-16,23,29,36H,5,8-9,12,17H2,1H3,(H2,33,34)(H,35,38)/t29-/m1/s1.
What are the key properties of (11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione?
(11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione has a molecular weight of 587.68 g/mol, XLogP of 4.59, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione is sourced from PubChem (CID 86343785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).