(11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-fluoro-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione

C31H29F2N5O4S — CID 86343590

IUPAC(11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-fluoro-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione
SMILESCN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)CCc2cc(ccc2F)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C1=O
InChIInChI=1S/C31H29F2N5O4S/c1-38-16-19-13-20(5-10-27(19)43(41,42)22-6-7-22)36-28(39)11-3-17-12-18(2-9-25(17)32)29(31(38)40)37-21-4-8-23-24(14-21)26(33)15-35-30(23)34/h2,4-5,8-10,12-15,22,29,37H,3,6-7,11,16H2,1H3,(H2,34,35)(H,36,39)/t29-/m1/s1
InChIKeyLMIAWMRUHXCCQN-GDLZYMKVSA-N
MW605.67 g/mol
LogP4.73
Rot. Bonds4

About (11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-fluoro-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione

(11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-fluoro-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione (PubChem CID 86343590) has the molecular formula C31H29F2N5O4S and a molecular weight of 605.67 g/mol. Its IUPAC name is (11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-fluoro-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione.

Molecular Properties

Compound Name(11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-fluoro-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione
PubChem CID86343590
Molecular FormulaC31H29F2N5O4S
Molecular Weight605.67 g/mol
Exact Mass605.19
IUPAC Name(11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-fluoro-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione
SMILESCN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)CCc2cc(ccc2F)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C1=O
InChIInChI=1S/C31H29F2N5O4S/c1-38-16-19-13-20(5-10-27(19)43(41,42)22-6-7-22)36-28(39)11-3-17-12-18(2-9-25(17)32)29(31(38)40)37-21-4-8-23-24(14-21)26(33)15-35-30(23)34/h2,4-5,8-10,12-15,22,29,37H,3,6-7,11,16H2,1H3,(H2,34,35)(H,36,39)/t29-/m1/s1
InChIKeyLMIAWMRUHXCCQN-GDLZYMKVSA-N
XLogP4.73
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.67
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-fluoro-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-fluoro-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione?
The IUPAC name of (11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-fluoro-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione (CID 86343590) is (11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-fluoro-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione.
What is the SMILES notation for (11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-fluoro-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione?
The canonical SMILES for (11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-fluoro-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione is CN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)CCc2cc(ccc2F)[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-7-fluoro-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione?
The InChIKey is LMIAWMRUHXCCQN-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H29F2N5O4S/c1-38-16-19-13-20(5-10-27(19)43(41,42)22-6-7-22)36-28(39)11-3-17-12-18(2-9-25(17)32)29(31(38)40)37-21-4-8-23-24(14-21)26(33)15-35-30(23)34/h2,4-5,8-10,12-15,22,29,37H,3,6-7,11,16H2,1H3,(H2,34,35)(H,36,39)/t29-/m1/s1.
What are the key properties of (11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-fluoro-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione?
(11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-fluoro-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione has a molecular weight of 605.67 g/mol, XLogP of 4.73, 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-7-fluoro-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione is sourced from PubChem (CID 86343590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).