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

C27H30FN5O3 — CID 178035306

IUPAC24-(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
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3CCCN1CC(CCOc3cnccc3-2)C1
InChIInChI=1S/C27H30FN5O3/c1-35-26-19(28)5-2-6-20(26)31-25-22-23-17(12-30-27(22)34)4-3-10-33-14-16(15-33)8-11-36-21-13-29-9-7-18(21)24(25)32-23/h2,5-7,9,13,16-17,31-32H,3-4,8,10-12,14-15H2,1H3,(H,30,34)
InChIKeyBLWXKIRKRPKGGC-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.29
Rot. Bonds3

About 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

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 (PubChem CID 178035306) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name24-(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
PubChem CID178035306
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name24-(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
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3CCCN1CC(CCOc3cnccc3-2)C1
InChIInChI=1S/C27H30FN5O3/c1-35-26-19(28)5-2-6-20(26)31-25-22-23-17(12-30-27(22)34)4-3-10-33-14-16(15-33)8-11-36-21-13-29-9-7-18(21)24(25)32-23/h2,5-7,9,13,16-17,31-32H,3-4,8,10-12,14-15H2,1H3,(H,30,34)
InChIKeyBLWXKIRKRPKGGC-UHFFFAOYSA-N
XLogP4.29
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 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
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
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
CID 169252780
CID 169252780
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
(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 169252494
CID 169252494
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
CID 169253162
CID 169253162

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3CCCN1CC(CCOc3cnccc3-2)C1.
What is the InChIKey of 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?
The InChIKey is BLWXKIRKRPKGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-35-26-19(28)5-2-6-20(26)31-25-22-23-17(12-30-27(22)34)4-3-10-33-14-16(15-33)8-11-36-21-13-29-9-7-18(21)24(25)32-23/h2,5-7,9,13,16-17,31-32H,3-4,8,10-12,14-15H2,1H3,(H,30,34).
What are the key properties of 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?
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 has a molecular weight of 491.57 g/mol, XLogP of 4.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178035306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).