20-(3-chloro-2-methoxyanilino)-8-oxa-5,15,19-triazatetracyclo[15.2.1.02,7.013,18]icosa-1(20),2(7),3,5,17-pentaen-16-one

C23H23ClN4O3 — CID 163292476

IUPAC20-(3-chloro-2-methoxyanilino)-8-oxa-5,15,19-triazatetracyclo[15.2.1.02,7.013,18]icosa-1(20),2(7),3,5,17-pentaen-16-one
SMILESCOc1c(Cl)cccc1Nc1c2[nH]c3c1C(=O)NCC3CCCCOc1cnccc1-2
InChIInChI=1S/C23H23ClN4O3/c1-30-22-15(24)6-4-7-16(22)27-21-18-19-13(11-26-23(18)29)5-2-3-10-31-17-12-25-9-8-14(17)20(21)28-19/h4,6-9,12-13,27-28H,2-3,5,10-11H2,1H3,(H,26,29)
InChIKeyFHYPEJCREMQBOU-UHFFFAOYSA-N
MW438.92 g/mol
LogP4.87
Rot. Bonds3

About 20-(3-chloro-2-methoxyanilino)-8-oxa-5,15,19-triazatetracyclo[15.2.1.02,7.013,18]icosa-1(20),2(7),3,5,17-pentaen-16-one

20-(3-chloro-2-methoxyanilino)-8-oxa-5,15,19-triazatetracyclo[15.2.1.02,7.013,18]icosa-1(20),2(7),3,5,17-pentaen-16-one (PubChem CID 163292476) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 20-(3-chloro-2-methoxyanilino)-8-oxa-5,15,19-triazatetracyclo[15.2.1.02,7.013,18]icosa-1(20),2(7),3,5,17-pentaen-16-one.

Molecular Properties

Compound Name20-(3-chloro-2-methoxyanilino)-8-oxa-5,15,19-triazatetracyclo[15.2.1.02,7.013,18]icosa-1(20),2(7),3,5,17-pentaen-16-one
PubChem CID163292476
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name20-(3-chloro-2-methoxyanilino)-8-oxa-5,15,19-triazatetracyclo[15.2.1.02,7.013,18]icosa-1(20),2(7),3,5,17-pentaen-16-one
SMILESCOc1c(Cl)cccc1Nc1c2[nH]c3c1C(=O)NCC3CCCCOc1cnccc1-2
InChIInChI=1S/C23H23ClN4O3/c1-30-22-15(24)6-4-7-16(22)27-21-18-19-13(11-26-23(18)29)5-2-3-10-31-17-12-25-9-8-14(17)20(21)28-19/h4,6-9,12-13,27-28H,2-3,5,10-11H2,1H3,(H,26,29)
InChIKeyFHYPEJCREMQBOU-UHFFFAOYSA-N
XLogP4.87
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 20-(3-chloro-2-methoxyanilino)-8-oxa-5,15,19-triazatetracyclo[15.2.1.02,7.013,18]icosa-1(20),2(7),3,5,17-pentaen-16-one with MolForge

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Related Compounds

23-(3-fluoro-2-methoxyanilino)-8,13-dioxa-5,18,22-triazatetracyclo[18.2.1.02,7.016,21]tricosa-1(23),2(7),3,5,20-pentaen-19-one
CID 169253096
24-(3-fluoro-2-methoxyanilino)-8,14-dioxa-5,19,23-triazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(24),2(7),3,5,21-pentaen-20-one
CID 169253243
(11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one
CID 169252741
24-(3-fluoro-2-methoxyanilino)-8-oxa-5,13,19,23-tetrazapentacyclo[19.2.1.111,13.02,7.017,22]pentacosa-1(24),2(7),3,5,21-pentaen-20-one
CID 178035306
(14S)-25-(3-fluoro-2-methoxyanilino)-14-methyl-8-oxa-5,12,15,20,24-pentazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(25),2(7),3,5,22-pentaene-13,16,21-trione
CID 169253254
CID 169252584
CID 169252584
26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one
CID 169252589
26-(3-fluoro-2-methoxyanilino)-18-oxa-1,6,10,15,21-pentazapentacyclo[19.2.2.18,11.04,9.012,17]hexacosa-8,11(26),12(17),13,15-pentaene-2,7-dione
CID 169252636
CID 169252780
CID 169252780
(7R)-3-(3-chloro-2-methoxyanilino)-7-methyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 156870279
CID 169252494
CID 169252494
25-(3-fluoro-2-methoxyanilino)-18-oxa-1,6,10,15-tetrazapentacyclo[18.3.1.18,11.04,9.012,17]pentacosa-8,11(25),12(17),13,15-pentaene-2,7-dione
CID 169253109

Frequently Asked Questions

What is the IUPAC name of 20-(3-chloro-2-methoxyanilino)-8-oxa-5,15,19-triazatetracyclo[15.2.1.02,7.013,18]icosa-1(20),2(7),3,5,17-pentaen-16-one?
The IUPAC name of 20-(3-chloro-2-methoxyanilino)-8-oxa-5,15,19-triazatetracyclo[15.2.1.02,7.013,18]icosa-1(20),2(7),3,5,17-pentaen-16-one (CID 163292476) is 20-(3-chloro-2-methoxyanilino)-8-oxa-5,15,19-triazatetracyclo[15.2.1.02,7.013,18]icosa-1(20),2(7),3,5,17-pentaen-16-one.
What is the SMILES notation for 20-(3-chloro-2-methoxyanilino)-8-oxa-5,15,19-triazatetracyclo[15.2.1.02,7.013,18]icosa-1(20),2(7),3,5,17-pentaen-16-one?
The canonical SMILES for 20-(3-chloro-2-methoxyanilino)-8-oxa-5,15,19-triazatetracyclo[15.2.1.02,7.013,18]icosa-1(20),2(7),3,5,17-pentaen-16-one is COc1c(Cl)cccc1Nc1c2[nH]c3c1C(=O)NCC3CCCCOc1cnccc1-2.
What is the InChIKey of 20-(3-chloro-2-methoxyanilino)-8-oxa-5,15,19-triazatetracyclo[15.2.1.02,7.013,18]icosa-1(20),2(7),3,5,17-pentaen-16-one?
The InChIKey is FHYPEJCREMQBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-30-22-15(24)6-4-7-16(22)27-21-18-19-13(11-26-23(18)29)5-2-3-10-31-17-12-25-9-8-14(17)20(21)28-19/h4,6-9,12-13,27-28H,2-3,5,10-11H2,1H3,(H,26,29).
What are the key properties of 20-(3-chloro-2-methoxyanilino)-8-oxa-5,15,19-triazatetracyclo[15.2.1.02,7.013,18]icosa-1(20),2(7),3,5,17-pentaen-16-one?
20-(3-chloro-2-methoxyanilino)-8-oxa-5,15,19-triazatetracyclo[15.2.1.02,7.013,18]icosa-1(20),2(7),3,5,17-pentaen-16-one has a molecular weight of 438.92 g/mol, XLogP of 4.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(3-chloro-2-methoxyanilino)-8-oxa-5,15,19-triazatetracyclo[15.2.1.02,7.013,18]icosa-1(20),2(7),3,5,17-pentaen-16-one is sourced from PubChem (CID 163292476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).