[(1S,4S,6R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid

C46H56ClF2N6O9PS — CID 24823801

IUPAC[(1S,4S,6R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@H]5CCCCCOC(C)[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl
InChIInChI=1S/C46H56ClF2N6O9PS/c1-25(2)50-44-52-35(24-66-44)34-20-38(30-16-17-37(61-4)39(47)41(30)51-34)63-29-19-36-42(56)54-46(65(59,60)23-31-32(48)14-10-15-33(31)49)21-27(46)11-6-5-9-18-62-26(3)40(43(57)55(36)22-29)53-45(58)64-28-12-7-8-13-28/h10,14-17,20,24-29,36,40H,5-9,11-13,18-19,21-23H2,1-4H3,(H,50,52)(H,53,58)(H,54,56)(H,59,60)/t26?,27-,29-,36+,40+,46+/m1/s1
InChIKeyJJOUURPRQGMZIR-FYTWZKCASA-N
MW973.48 g/mol
LogP8.79
Rot. Bonds11

About [(1S,4S,6R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid

[(1S,4S,6R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid (PubChem CID 24823801) has the molecular formula C46H56ClF2N6O9PS and a molecular weight of 973.48 g/mol. Its IUPAC name is [(1S,4S,6R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid.

Molecular Properties

Compound Name[(1S,4S,6R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
PubChem CID24823801
Molecular FormulaC46H56ClF2N6O9PS
Molecular Weight973.48 g/mol
Exact Mass972.32
IUPAC Name[(1S,4S,6R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@H]5CCCCCOC(C)[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl
InChIInChI=1S/C46H56ClF2N6O9PS/c1-25(2)50-44-52-35(24-66-44)34-20-38(30-16-17-37(61-4)39(47)41(30)51-34)63-29-19-36-42(56)54-46(65(59,60)23-31-32(48)14-10-15-33(31)49)21-27(46)11-6-5-9-18-62-26(3)40(43(57)55(36)22-29)53-45(58)64-28-12-7-8-13-28/h10,14-17,20,24-29,36,40H,5-9,11-13,18-19,21-23H2,1-4H3,(H,50,52)(H,53,58)(H,54,56)(H,59,60)/t26?,27-,29-,36+,40+,46+/m1/s1
InChIKeyJJOUURPRQGMZIR-FYTWZKCASA-N
XLogP8.79
TPSA190.54 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.48
LogP ≤ 58.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,4S,6R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[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,4S,6R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?
The IUPAC name of [(1S,4S,6R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid (CID 24823801) is [(1S,4S,6R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid.
What is the SMILES notation for [(1S,4S,6R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?
The canonical SMILES for [(1S,4S,6R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@H]5CCCCCOC(C)[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl.
What is the InChIKey of [(1S,4S,6R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?
The InChIKey is JJOUURPRQGMZIR-FYTWZKCASA-N. The full InChI is InChI=1S/C46H56ClF2N6O9PS/c1-25(2)50-44-52-35(24-66-44)34-20-38(30-16-17-37(61-4)39(47)41(30)51-34)63-29-19-36-42(56)54-46(65(59,60)23-31-32(48)14-10-15-33(31)49)21-27(46)11-6-5-9-18-62-26(3)40(43(57)55(36)22-29)53-45(58)64-28-12-7-8-13-28/h10,14-17,20,24-29,36,40H,5-9,11-13,18-19,21-23H2,1-4H3,(H,50,52)(H,53,58)(H,54,56)(H,59,60)/t26?,27-,29-,36+,40+,46+/m1/s1.
What are the key properties of [(1S,4S,6R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?
[(1S,4S,6R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid has a molecular weight of 973.48 g/mol, XLogP of 8.79, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,6R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid is sourced from PubChem (CID 24823801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).