(3S,7S)-5-(6,8-difluoro-2-methylquinolin-4-yl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

C32H30F2N4O6 — CID 164695369

IUPAC(3S,7S)-5-(6,8-difluoro-2-methylquinolin-4-yl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(c3cc(C)nc4c(F)cc(F)cc34)C[C@@H]1NC2=O
InChIInChI=1S/C32H30F2N4O6/c1-17-8-24(21-11-20(33)12-22(34)31(21)36-17)38-14-23-29(15-38)44-26-6-4-18(9-27(26)42-3)13-35-30(39)16-43-28-10-19(32(40)37-23)5-7-25(28)41-2/h4-12,23,29H,13-16H2,1-3H3,(H,35,39)(H,37,40)/t23-,29-/m0/s1
InChIKeyVDBXUFPOTLWFQH-IADCTJSHSA-N
MW604.61 g/mol
LogP3.91
Rot. Bonds3

About (3S,7S)-5-(6,8-difluoro-2-methylquinolin-4-yl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

(3S,7S)-5-(6,8-difluoro-2-methylquinolin-4-yl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (PubChem CID 164695369) has the molecular formula C32H30F2N4O6 and a molecular weight of 604.61 g/mol. Its IUPAC name is (3S,7S)-5-(6,8-difluoro-2-methylquinolin-4-yl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.

Molecular Properties

Compound Name(3S,7S)-5-(6,8-difluoro-2-methylquinolin-4-yl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
PubChem CID164695369
Molecular FormulaC32H30F2N4O6
Molecular Weight604.61 g/mol
Exact Mass604.21
IUPAC Name(3S,7S)-5-(6,8-difluoro-2-methylquinolin-4-yl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(c3cc(C)nc4c(F)cc(F)cc34)C[C@@H]1NC2=O
InChIInChI=1S/C32H30F2N4O6/c1-17-8-24(21-11-20(33)12-22(34)31(21)36-17)38-14-23-29(15-38)44-26-6-4-18(9-27(26)42-3)13-35-30(39)16-43-28-10-19(32(40)37-23)5-7-25(28)41-2/h4-12,23,29H,13-16H2,1-3H3,(H,35,39)(H,37,40)/t23-,29-/m0/s1
InChIKeyVDBXUFPOTLWFQH-IADCTJSHSA-N
XLogP3.91
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.61
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,7S)-5-(6,8-difluoro-2-methylquinolin-4-yl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione with MolForge

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Related Compounds

(3S,7S)-13-methoxy-5-(2-methylquinolin-4-yl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 163307592
(3S,7S)-13,22-dimethoxy-5-(2-methylpropyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164690043
(3S,7S)-13,22-dimethoxy-5-(5-propyl-1,3,4-thiadiazol-2-yl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 163308722
(3S,7S)-13,22-dimethoxy-5-(1,2,5-trimethylpyrrole-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 163317691
(3S,7S)-13,22-dimethoxy-5-(2-morpholin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164699006
(3S,7S)-13,22-dimethoxy-5-[3-(2-methylimidazol-1-yl)propanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164691000
(3S,7S)-5-(3-chloro-4-methylbenzoyl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164690292
N-[2-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-5-yl]-2-oxoethyl]methanesulfonamide
CID 165421992
(3R,8S)-23-fluoro-14-methoxy-6-(3-methyl-1,2,4-thiadiazol-5-yl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164693169
(3R,8S)-23-fluoro-6-isoquinolin-1-yl-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164698208
(3S,7S)-13,22-dimethoxy-5-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164692242
4-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-5-carbonyl]-N-propylbenzenesulfonamide
CID 164693586

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-(6,8-difluoro-2-methylquinolin-4-yl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?
The IUPAC name of (3S,7S)-5-(6,8-difluoro-2-methylquinolin-4-yl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (CID 164695369) is (3S,7S)-5-(6,8-difluoro-2-methylquinolin-4-yl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.
What is the SMILES notation for (3S,7S)-5-(6,8-difluoro-2-methylquinolin-4-yl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?
The canonical SMILES for (3S,7S)-5-(6,8-difluoro-2-methylquinolin-4-yl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is COc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(c3cc(C)nc4c(F)cc(F)cc34)C[C@@H]1NC2=O.
What is the InChIKey of (3S,7S)-5-(6,8-difluoro-2-methylquinolin-4-yl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?
The InChIKey is VDBXUFPOTLWFQH-IADCTJSHSA-N. The full InChI is InChI=1S/C32H30F2N4O6/c1-17-8-24(21-11-20(33)12-22(34)31(21)36-17)38-14-23-29(15-38)44-26-6-4-18(9-27(26)42-3)13-35-30(39)16-43-28-10-19(32(40)37-23)5-7-25(28)41-2/h4-12,23,29H,13-16H2,1-3H3,(H,35,39)(H,37,40)/t23-,29-/m0/s1.
What are the key properties of (3S,7S)-5-(6,8-difluoro-2-methylquinolin-4-yl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?
(3S,7S)-5-(6,8-difluoro-2-methylquinolin-4-yl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione has a molecular weight of 604.61 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-5-(6,8-difluoro-2-methylquinolin-4-yl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is sourced from PubChem (CID 164695369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).