(2R,17S)-7-(difluoromethoxy)-2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-4,17,19-trimethyl-4,11-diazatricyclo[16.2.2.16,10]tricosa-1(20),6,8,10(23),18,21-hexaene-3,12-dione

C33H35F3N4O4 — CID 59315366

IUPAC(2R,17S)-7-(difluoromethoxy)-2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-4,17,19-trimethyl-4,11-diazatricyclo[16.2.2.16,10]tricosa-1(20),6,8,10(23),18,21-hexaene-3,12-dione
SMILESCc1cc2ccc1[C@@H](C)CCCCC(=O)Nc1ccc(OC(F)F)c(c1)CN(C)C(=O)[C@@H]2Nc1cc2c(cc1F)CNC2=O
InChIInChI=1S/C33H35F3N4O4/c1-18-6-4-5-7-29(41)38-23-9-11-28(44-33(35)36)22(13-23)17-40(3)32(43)30(20-8-10-24(18)19(2)12-20)39-27-15-25-21(14-26(27)34)16-37-31(25)42/h8-15,18,30,33,39H,4-7,16-17H2,1-3H3,(H,37,42)(H,38,41)/t18-,30+/m0/s1
InChIKeyMPQVKXUVYYPWRG-YVGXBJCXSA-N
MW608.66 g/mol
LogP6.41
Rot. Bonds4

About (2R,17S)-7-(difluoromethoxy)-2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-4,17,19-trimethyl-4,11-diazatricyclo[16.2.2.16,10]tricosa-1(20),6,8,10(23),18,21-hexaene-3,12-dione

(2R,17S)-7-(difluoromethoxy)-2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-4,17,19-trimethyl-4,11-diazatricyclo[16.2.2.16,10]tricosa-1(20),6,8,10(23),18,21-hexaene-3,12-dione (PubChem CID 59315366) has the molecular formula C33H35F3N4O4 and a molecular weight of 608.66 g/mol. Its IUPAC name is (2R,17S)-7-(difluoromethoxy)-2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-4,17,19-trimethyl-4,11-diazatricyclo[16.2.2.16,10]tricosa-1(20),6,8,10(23),18,21-hexaene-3,12-dione.

Molecular Properties

Compound Name(2R,17S)-7-(difluoromethoxy)-2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-4,17,19-trimethyl-4,11-diazatricyclo[16.2.2.16,10]tricosa-1(20),6,8,10(23),18,21-hexaene-3,12-dione
PubChem CID59315366
Molecular FormulaC33H35F3N4O4
Molecular Weight608.66 g/mol
Exact Mass608.26
IUPAC Name(2R,17S)-7-(difluoromethoxy)-2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-4,17,19-trimethyl-4,11-diazatricyclo[16.2.2.16,10]tricosa-1(20),6,8,10(23),18,21-hexaene-3,12-dione
SMILESCc1cc2ccc1[C@@H](C)CCCCC(=O)Nc1ccc(OC(F)F)c(c1)CN(C)C(=O)[C@@H]2Nc1cc2c(cc1F)CNC2=O
InChIInChI=1S/C33H35F3N4O4/c1-18-6-4-5-7-29(41)38-23-9-11-28(44-33(35)36)22(13-23)17-40(3)32(43)30(20-8-10-24(18)19(2)12-20)39-27-15-25-21(14-26(27)34)16-37-31(25)42/h8-15,18,30,33,39H,4-7,16-17H2,1-3H3,(H,37,42)(H,38,41)/t18-,30+/m0/s1
InChIKeyMPQVKXUVYYPWRG-YVGXBJCXSA-N
XLogP6.41
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.66
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,17S)-7-(difluoromethoxy)-2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-4,17,19-trimethyl-4,11-diazatricyclo[16.2.2.16,10]tricosa-1(20),6,8,10(23),18,21-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 (2R,17S)-7-(difluoromethoxy)-2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-4,17,19-trimethyl-4,11-diazatricyclo[16.2.2.16,10]tricosa-1(20),6,8,10(23),18,21-hexaene-3,12-dione?
The IUPAC name of (2R,17S)-7-(difluoromethoxy)-2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-4,17,19-trimethyl-4,11-diazatricyclo[16.2.2.16,10]tricosa-1(20),6,8,10(23),18,21-hexaene-3,12-dione (CID 59315366) is (2R,17S)-7-(difluoromethoxy)-2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-4,17,19-trimethyl-4,11-diazatricyclo[16.2.2.16,10]tricosa-1(20),6,8,10(23),18,21-hexaene-3,12-dione.
What is the SMILES notation for (2R,17S)-7-(difluoromethoxy)-2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-4,17,19-trimethyl-4,11-diazatricyclo[16.2.2.16,10]tricosa-1(20),6,8,10(23),18,21-hexaene-3,12-dione?
The canonical SMILES for (2R,17S)-7-(difluoromethoxy)-2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-4,17,19-trimethyl-4,11-diazatricyclo[16.2.2.16,10]tricosa-1(20),6,8,10(23),18,21-hexaene-3,12-dione is Cc1cc2ccc1[C@@H](C)CCCCC(=O)Nc1ccc(OC(F)F)c(c1)CN(C)C(=O)[C@@H]2Nc1cc2c(cc1F)CNC2=O.
What is the InChIKey of (2R,17S)-7-(difluoromethoxy)-2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-4,17,19-trimethyl-4,11-diazatricyclo[16.2.2.16,10]tricosa-1(20),6,8,10(23),18,21-hexaene-3,12-dione?
The InChIKey is MPQVKXUVYYPWRG-YVGXBJCXSA-N. The full InChI is InChI=1S/C33H35F3N4O4/c1-18-6-4-5-7-29(41)38-23-9-11-28(44-33(35)36)22(13-23)17-40(3)32(43)30(20-8-10-24(18)19(2)12-20)39-27-15-25-21(14-26(27)34)16-37-31(25)42/h8-15,18,30,33,39H,4-7,16-17H2,1-3H3,(H,37,42)(H,38,41)/t18-,30+/m0/s1.
What are the key properties of (2R,17S)-7-(difluoromethoxy)-2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-4,17,19-trimethyl-4,11-diazatricyclo[16.2.2.16,10]tricosa-1(20),6,8,10(23),18,21-hexaene-3,12-dione?
(2R,17S)-7-(difluoromethoxy)-2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-4,17,19-trimethyl-4,11-diazatricyclo[16.2.2.16,10]tricosa-1(20),6,8,10(23),18,21-hexaene-3,12-dione has a molecular weight of 608.66 g/mol, XLogP of 6.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,17S)-7-(difluoromethoxy)-2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-4,17,19-trimethyl-4,11-diazatricyclo[16.2.2.16,10]tricosa-1(20),6,8,10(23),18,21-hexaene-3,12-dione is sourced from PubChem (CID 59315366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).