6-[15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carbonyl]oxy-15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid

C48H52FN7O7 — CID 118947473

IUPAC6-[15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carbonyl]oxy-15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
SMILESCN(C)C1CCN(Cc2cc3cc4c(cc3n2C)CCCc2c-4[nH]c(=O)c(C(=O)Oc3c4c([nH]c(=O)c3C(=O)O)-c3cc5cc(CN6CC[C@@H](F)C6)n(C)c5cc3CCC4)c2O)C1
InChIInChI=1S/C48H52FN7O7/c1-52(2)30-12-14-56(22-30)24-32-16-27-17-35-25(19-37(27)54(32)4)7-5-9-33-41(35)50-45(58)39(43(33)57)48(62)63-44-34-10-6-8-26-20-38-28(15-31(53(38)3)23-55-13-11-29(49)21-55)18-36(26)42(34)51-46(59)40(44)47(60)61/h15-20,29-30H,5-14,21-24H2,1-4H3,(H,51,59)(H,60,61)(H2,50,57,58)/t29-,30?/m1/s1
InChIKeyIFQGHCMECYOZLQ-IDCGIGBZSA-N
MW857.98 g/mol
LogP5.66
Rot. Bonds8

About 6-[15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carbonyl]oxy-15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid

6-[15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carbonyl]oxy-15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid (PubChem CID 118947473) has the molecular formula C48H52FN7O7 and a molecular weight of 857.98 g/mol. Its IUPAC name is 6-[15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carbonyl]oxy-15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name6-[15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carbonyl]oxy-15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
PubChem CID118947473
Molecular FormulaC48H52FN7O7
Molecular Weight857.98 g/mol
Exact Mass857.39
IUPAC Name6-[15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carbonyl]oxy-15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
SMILESCN(C)C1CCN(Cc2cc3cc4c(cc3n2C)CCCc2c-4[nH]c(=O)c(C(=O)Oc3c4c([nH]c(=O)c3C(=O)O)-c3cc5cc(CN6CC[C@@H](F)C6)n(C)c5cc3CCC4)c2O)C1
InChIInChI=1S/C48H52FN7O7/c1-52(2)30-12-14-56(22-30)24-32-16-27-17-35-25(19-37(27)54(32)4)7-5-9-33-41(35)50-45(58)39(43(33)57)48(62)63-44-34-10-6-8-26-20-38-28(15-31(53(38)3)23-55-13-11-29(49)21-55)18-36(26)42(34)51-46(59)40(44)47(60)61/h15-20,29-30H,5-14,21-24H2,1-4H3,(H,51,59)(H,60,61)(H2,50,57,58)/t29-,30?/m1/s1
InChIKeyIFQGHCMECYOZLQ-IDCGIGBZSA-N
XLogP5.66
TPSA169.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.98
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 6-[15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carbonyl]oxy-15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid 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 6-[15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carbonyl]oxy-15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?
The IUPAC name of 6-[15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carbonyl]oxy-15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid (CID 118947473) is 6-[15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carbonyl]oxy-15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid.
What is the SMILES notation for 6-[15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carbonyl]oxy-15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?
The canonical SMILES for 6-[15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carbonyl]oxy-15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid is CN(C)C1CCN(Cc2cc3cc4c(cc3n2C)CCCc2c-4[nH]c(=O)c(C(=O)Oc3c4c([nH]c(=O)c3C(=O)O)-c3cc5cc(CN6CC[C@@H](F)C6)n(C)c5cc3CCC4)c2O)C1.
What is the InChIKey of 6-[15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carbonyl]oxy-15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?
The InChIKey is IFQGHCMECYOZLQ-IDCGIGBZSA-N. The full InChI is InChI=1S/C48H52FN7O7/c1-52(2)30-12-14-56(22-30)24-32-16-27-17-35-25(19-37(27)54(32)4)7-5-9-33-41(35)50-45(58)39(43(33)57)48(62)63-44-34-10-6-8-26-20-38-28(15-31(53(38)3)23-55-13-11-29(49)21-55)18-36(26)42(34)51-46(59)40(44)47(60)61/h15-20,29-30H,5-14,21-24H2,1-4H3,(H,51,59)(H,60,61)(H2,50,57,58)/t29-,30?/m1/s1.
What are the key properties of 6-[15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carbonyl]oxy-15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?
6-[15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carbonyl]oxy-15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid has a molecular weight of 857.98 g/mol, XLogP of 5.66, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[15-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carbonyl]oxy-15-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid is sourced from PubChem (CID 118947473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).