8-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-5-ethyl-5-hydroxy-1,4-dihydrooxepino[3,4-c]pyridine-3,9-dione

C22H19ClN2O6 — CID 10836945

IUPAC8-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-5-ethyl-5-hydroxy-1,4-dihydrooxepino[3,4-c]pyridine-3,9-dione
SMILESCCC1(O)CC(=O)OCc2c1ccn(Cc1cc3cc4c(cc3nc1Cl)OCO4)c2=O
InChIInChI=1S/C22H19ClN2O6/c1-2-22(28)8-19(26)29-10-14-15(22)3-4-25(21(14)27)9-13-5-12-6-17-18(31-11-30-17)7-16(12)24-20(13)23/h3-7,28H,2,8-11H2,1H3
InChIKeyBBVVWOGLUXZLMR-UHFFFAOYSA-N
MW442.86 g/mol
LogP2.87
Rot. Bonds3

About 8-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-5-ethyl-5-hydroxy-1,4-dihydrooxepino[3,4-c]pyridine-3,9-dione

8-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-5-ethyl-5-hydroxy-1,4-dihydrooxepino[3,4-c]pyridine-3,9-dione (PubChem CID 10836945) has the molecular formula C22H19ClN2O6 and a molecular weight of 442.86 g/mol. Its IUPAC name is 8-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-5-ethyl-5-hydroxy-1,4-dihydrooxepino[3,4-c]pyridine-3,9-dione.

Molecular Properties

Compound Name8-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-5-ethyl-5-hydroxy-1,4-dihydrooxepino[3,4-c]pyridine-3,9-dione
PubChem CID10836945
Molecular FormulaC22H19ClN2O6
Molecular Weight442.86 g/mol
Exact Mass442.09
IUPAC Name8-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-5-ethyl-5-hydroxy-1,4-dihydrooxepino[3,4-c]pyridine-3,9-dione
SMILESCCC1(O)CC(=O)OCc2c1ccn(Cc1cc3cc4c(cc3nc1Cl)OCO4)c2=O
InChIInChI=1S/C22H19ClN2O6/c1-2-22(28)8-19(26)29-10-14-15(22)3-4-25(21(14)27)9-13-5-12-6-17-18(31-11-30-17)7-16(12)24-20(13)23/h3-7,28H,2,8-11H2,1H3
InChIKeyBBVVWOGLUXZLMR-UHFFFAOYSA-N
XLogP2.87
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 8-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-5-ethyl-5-hydroxy-1,4-dihydrooxepino[3,4-c]pyridine-3,9-dione with MolForge

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Related Compounds

(4S)-4-ethyl-4-hydroxy-7-[(2-methylquinolin-3-yl)methyl]-1H-pyrano[3,4-c]pyridine-3,8-dione
CID 54344840
5-ethyl-5-hydroxy-8-oxa-12,19,26-triazahexacyclo[12.12.0.02,12.04,10.016,25.018,23]hexacosa-1(14),2,4(10),15,17,19,21,23,25-nonaene-7,11-dione
CID 57298582
20-ethyl-20-hydroxy-6,7-dimethoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
CID 70248719
20-ethyl-6-fluoro-20-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
CID 10500818
10-[(dimethylamino)methyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
CID 70248016
20-ethyl-7,20-dihydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
CID 46839093
2-tert-butyl-6-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943501
(20R)-20-ethyl-6-fluoro-20-hydroxy-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
CID 10026884
5,19-diethyl-5-hydroxy-8,21-dioxa-12,19,26-triazahexacyclo[12.12.0.02,12.04,10.016,25.017,22]hexacosa-1(26),2,4(10),14,16(25),17(22),23-heptaene-7,11-dione
CID 10884809
(20R)-10-[4-(dimethylamino)phenyl]-20-ethyl-6-fluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
CID 69476687
(20R)-20-ethyl-6,7-difluoro-20-hydroxy-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
CID 10004924
(20R)-7-amino-20-ethyl-8-fluoro-20-hydroxy-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
CID 10004786

Frequently Asked Questions

What is the IUPAC name of 8-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-5-ethyl-5-hydroxy-1,4-dihydrooxepino[3,4-c]pyridine-3,9-dione?
The IUPAC name of 8-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-5-ethyl-5-hydroxy-1,4-dihydrooxepino[3,4-c]pyridine-3,9-dione (CID 10836945) is 8-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-5-ethyl-5-hydroxy-1,4-dihydrooxepino[3,4-c]pyridine-3,9-dione.
What is the SMILES notation for 8-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-5-ethyl-5-hydroxy-1,4-dihydrooxepino[3,4-c]pyridine-3,9-dione?
The canonical SMILES for 8-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-5-ethyl-5-hydroxy-1,4-dihydrooxepino[3,4-c]pyridine-3,9-dione is CCC1(O)CC(=O)OCc2c1ccn(Cc1cc3cc4c(cc3nc1Cl)OCO4)c2=O.
What is the InChIKey of 8-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-5-ethyl-5-hydroxy-1,4-dihydrooxepino[3,4-c]pyridine-3,9-dione?
The InChIKey is BBVVWOGLUXZLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O6/c1-2-22(28)8-19(26)29-10-14-15(22)3-4-25(21(14)27)9-13-5-12-6-17-18(31-11-30-17)7-16(12)24-20(13)23/h3-7,28H,2,8-11H2,1H3.
What are the key properties of 8-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-5-ethyl-5-hydroxy-1,4-dihydrooxepino[3,4-c]pyridine-3,9-dione?
8-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-5-ethyl-5-hydroxy-1,4-dihydrooxepino[3,4-c]pyridine-3,9-dione has a molecular weight of 442.86 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-5-ethyl-5-hydroxy-1,4-dihydrooxepino[3,4-c]pyridine-3,9-dione is sourced from PubChem (CID 10836945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).