[(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid

C48H58ClF2N4O8PS — CID 123187739

IUPAC[(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@H]5CCCCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl
InChIInChI=1S/C48H58ClF2N4O8PS/c1-28(2)52-47-54-38(27-65-47)37-22-42(33-18-19-41(61-3)44(49)45(33)53-37)62-32-21-39-40(56)24-48(64(59,60)26-34-35(50)16-11-17-36(34)51)23-30(48)13-8-6-4-5-7-12-29(46(58)55(39)25-32)20-43(57)63-31-14-9-10-15-31/h11,16-19,22,27-32,39H,4-10,12-15,20-21,23-26H2,1-3H3,(H,52,54)(H,59,60)/t29-,30-,32-,39+,48-/m1/s1
InChIKeyBKXOMRJIQRIRPI-HBHCORTGSA-N
MW955.50 g/mol
LogP10.89
Rot. Bonds12

About [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid

[(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid (PubChem CID 123187739) has the molecular formula C48H58ClF2N4O8PS and a molecular weight of 955.50 g/mol. Its IUPAC name is [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid.

Molecular Properties

Compound Name[(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
PubChem CID123187739
Molecular FormulaC48H58ClF2N4O8PS
Molecular Weight955.50 g/mol
Exact Mass954.34
IUPAC Name[(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@H]5CCCCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl
InChIInChI=1S/C48H58ClF2N4O8PS/c1-28(2)52-47-54-38(27-65-47)37-22-42(33-18-19-41(61-3)44(49)45(33)53-37)62-32-21-39-40(56)24-48(64(59,60)26-34-35(50)16-11-17-36(34)51)23-30(48)13-8-6-4-5-7-12-29(46(58)55(39)25-32)20-43(57)63-31-14-9-10-15-31/h11,16-19,22,27-32,39H,4-10,12-15,20-21,23-26H2,1-3H3,(H,52,54)(H,59,60)/t29-,30-,32-,39+,48-/m1/s1
InChIKeyBKXOMRJIQRIRPI-HBHCORTGSA-N
XLogP10.89
TPSA157.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.50
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?
The IUPAC name of [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid (CID 123187739) is [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid.
What is the SMILES notation for [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?
The canonical SMILES for [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@H]5CCCCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl.
What is the InChIKey of [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?
The InChIKey is BKXOMRJIQRIRPI-HBHCORTGSA-N. The full InChI is InChI=1S/C48H58ClF2N4O8PS/c1-28(2)52-47-54-38(27-65-47)37-22-42(33-18-19-41(61-3)44(49)45(33)53-37)62-32-21-39-40(56)24-48(64(59,60)26-34-35(50)16-11-17-36(34)51)23-30(48)13-8-6-4-5-7-12-29(46(58)55(39)25-32)20-43(57)63-31-14-9-10-15-31/h11,16-19,22,27-32,39H,4-10,12-15,20-21,23-26H2,1-3H3,(H,52,54)(H,59,60)/t29-,30-,32-,39+,48-/m1/s1.
What are the key properties of [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?
[(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid has a molecular weight of 955.50 g/mol, XLogP of 10.89, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid is sourced from PubChem (CID 123187739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).