methyl 7-chloro-10-ethyl-14-oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20),16,18-nonaene-19-carboxylate

C23H17ClN2O3 — CID 25022601

IUPACmethyl 7-chloro-10-ethyl-14-oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20),16,18-nonaene-19-carboxylate
SMILESCCc1c2c(nc3ccc(Cl)cc13)-c1cc3c(C(=O)OC)cccc3c(=O)n1C2
InChIInChI=1S/C23H17ClN2O3/c1-3-13-17-9-12(24)7-8-19(17)25-21-18(13)11-26-20(21)10-16-14(22(26)27)5-4-6-15(16)23(28)29-2/h4-10H,3,11H2,1-2H3
InChIKeyCBJPWEAWTCHMNK-UHFFFAOYSA-N
MW404.85 g/mol
LogP4.58
Rot. Bonds2

About methyl 7-chloro-10-ethyl-14-oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20),16,18-nonaene-19-carboxylate

methyl 7-chloro-10-ethyl-14-oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20),16,18-nonaene-19-carboxylate (PubChem CID 25022601) has the molecular formula C23H17ClN2O3 and a molecular weight of 404.85 g/mol. Its IUPAC name is methyl 7-chloro-10-ethyl-14-oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20),16,18-nonaene-19-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-10-ethyl-14-oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20),16,18-nonaene-19-carboxylate
PubChem CID25022601
Molecular FormulaC23H17ClN2O3
Molecular Weight404.85 g/mol
Exact Mass404.09
IUPAC Namemethyl 7-chloro-10-ethyl-14-oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20),16,18-nonaene-19-carboxylate
SMILESCCc1c2c(nc3ccc(Cl)cc13)-c1cc3c(C(=O)OC)cccc3c(=O)n1C2
InChIInChI=1S/C23H17ClN2O3/c1-3-13-17-9-12(24)7-8-19(17)25-21-18(13)11-26-20(21)10-16-14(22(26)27)5-4-6-15(16)23(28)29-2/h4-10H,3,11H2,1-2H3
InChIKeyCBJPWEAWTCHMNK-UHFFFAOYSA-N
XLogP4.58
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 7-chloro-10-ethyl-14-oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20),16,18-nonaene-19-carboxylate with MolForge

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Related Compounds

7-chloro-10-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 144894516
(12-ethyl-7-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl acetate
CID 171621749
(12-ethyl-2-hydroxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl (2R)-2-methoxypropanoate
CID 71032210
[7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 3-chlorobenzoate
CID 11758326
tert-butyl 8-(acetyloxymethyl)-12-ethyl-7-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinoline-2-carboxylate
CID 166986860
ethane;(12-ethyl-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl propanoate
CID 163276518
12-ethyl-2-methoxy-8-(methoxymethyl)-7-propyl-11H-indolizino[1,2-b]quinolin-9-one
CID 165146233
[(19S)-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate
CID 171621945
(19S)-10,19-diethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 11133259
12-ethyl-8-(methoxymethyl)-7-(1-methoxy-2-methylbutan-2-yl)-11H-indolizino[1,2-b]quinolin-9-one
CID 155108656
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]boronic acid
CID 77107945
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-methoxycarbamate
CID 87770540

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-10-ethyl-14-oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20),16,18-nonaene-19-carboxylate?
The IUPAC name of methyl 7-chloro-10-ethyl-14-oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20),16,18-nonaene-19-carboxylate (CID 25022601) is methyl 7-chloro-10-ethyl-14-oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20),16,18-nonaene-19-carboxylate.
What is the SMILES notation for methyl 7-chloro-10-ethyl-14-oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20),16,18-nonaene-19-carboxylate?
The canonical SMILES for methyl 7-chloro-10-ethyl-14-oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20),16,18-nonaene-19-carboxylate is CCc1c2c(nc3ccc(Cl)cc13)-c1cc3c(C(=O)OC)cccc3c(=O)n1C2.
What is the InChIKey of methyl 7-chloro-10-ethyl-14-oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20),16,18-nonaene-19-carboxylate?
The InChIKey is CBJPWEAWTCHMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3/c1-3-13-17-9-12(24)7-8-19(17)25-21-18(13)11-26-20(21)10-16-14(22(26)27)5-4-6-15(16)23(28)29-2/h4-10H,3,11H2,1-2H3.
What are the key properties of methyl 7-chloro-10-ethyl-14-oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20),16,18-nonaene-19-carboxylate?
methyl 7-chloro-10-ethyl-14-oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20),16,18-nonaene-19-carboxylate has a molecular weight of 404.85 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-10-ethyl-14-oxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20),16,18-nonaene-19-carboxylate is sourced from PubChem (CID 25022601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).