(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-difluoroazetidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C42H51F2N7O8S2 — CID 46870070

IUPAC(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-difluoroazetidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N5CC(F)(F)C5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C42H51F2N7O8S2/c1-23(2)31-20-60-37(46-31)30-17-34(28-14-15-33(58-4)24(3)35(28)45-30)59-26-16-32-36(52)48-42(39(54)49-61(56,57)27-12-13-27)18-25(42)10-8-6-5-7-9-11-29(38(53)51(32)19-26)47-40(55)50-21-41(43,44)22-50/h8,10,14-15,17,20,23,25-27,29,32H,5-7,9,11-13,16,18-19,21-22H2,1-4H3,(H,47,55)(H,48,52)(H,49,54)/b10-8-/t25-,26-,29+,32+,42-/m1/s1
InChIKeyYYWKAGZJPUFZKT-PRPPBCAKSA-N
MW884.04 g/mol
LogP5.18
Rot. Bonds9

About (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-difluoroazetidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-difluoroazetidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 46870070) has the molecular formula C42H51F2N7O8S2 and a molecular weight of 884.04 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-difluoroazetidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-difluoroazetidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID46870070
Molecular FormulaC42H51F2N7O8S2
Molecular Weight884.04 g/mol
Exact Mass883.32
IUPAC Name(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-difluoroazetidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N5CC(F)(F)C5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C42H51F2N7O8S2/c1-23(2)31-20-60-37(46-31)30-17-34(28-14-15-33(58-4)24(3)35(28)45-30)59-26-16-32-36(52)48-42(39(54)49-61(56,57)27-12-13-27)18-25(42)10-8-6-5-7-9-11-29(38(53)51(32)19-26)47-40(55)50-21-41(43,44)22-50/h8,10,14-15,17,20,23,25-27,29,32H,5-7,9,11-13,16,18-19,21-22H2,1-4H3,(H,47,55)(H,48,52)(H,49,54)/b10-8-/t25-,26-,29+,32+,42-/m1/s1
InChIKeyYYWKAGZJPUFZKT-PRPPBCAKSA-N
XLogP5.18
TPSA189.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.04
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-difluoroazetidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-difluoroazetidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-difluoroazetidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 46870070) is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-difluoroazetidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-difluoroazetidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-difluoroazetidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N5CC(F)(F)C5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-difluoroazetidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is YYWKAGZJPUFZKT-PRPPBCAKSA-N. The full InChI is InChI=1S/C42H51F2N7O8S2/c1-23(2)31-20-60-37(46-31)30-17-34(28-14-15-33(58-4)24(3)35(28)45-30)59-26-16-32-36(52)48-42(39(54)49-61(56,57)27-12-13-27)18-25(42)10-8-6-5-7-9-11-29(38(53)51(32)19-26)47-40(55)50-21-41(43,44)22-50/h8,10,14-15,17,20,23,25-27,29,32H,5-7,9,11-13,16,18-19,21-22H2,1-4H3,(H,47,55)(H,48,52)(H,49,54)/b10-8-/t25-,26-,29+,32+,42-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-difluoroazetidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-difluoroazetidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 884.04 g/mol, XLogP of 5.18, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(3,3-difluoroazetidine-1-carbonyl)amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 46870070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).