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

C27H28FN5O4 — CID 169253109

IUPAC25-(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
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3CC(=O)N1CCCC(COc3cnccc3-2)C1
InChIInChI=1S/C27H28FN5O4/c1-36-26-18(28)5-2-6-19(26)31-25-22-23-16(11-30-27(22)35)10-21(34)33-9-3-4-15(13-33)14-37-20-12-29-8-7-17(20)24(25)32-23/h2,5-8,12,15-16,31-32H,3-4,9-11,13-14H2,1H3,(H,30,35)
InChIKeyVXWKYAZSIQASOD-UHFFFAOYSA-N
MW505.55 g/mol
LogP3.82
Rot. Bonds3

About 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

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 (PubChem CID 169253109) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name25-(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
PubChem CID169253109
Molecular FormulaC27H28FN5O4
Molecular Weight505.55 g/mol
Exact Mass505.21
IUPAC Name25-(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
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3CC(=O)N1CCCC(COc3cnccc3-2)C1
InChIInChI=1S/C27H28FN5O4/c1-36-26-18(28)5-2-6-19(26)31-25-22-23-16(11-30-27(22)35)10-21(34)33-9-3-4-15(13-33)14-37-20-12-29-8-7-17(20)24(25)32-23/h2,5-8,12,15-16,31-32H,3-4,9-11,13-14H2,1H3,(H,30,35)
InChIKeyVXWKYAZSIQASOD-UHFFFAOYSA-N
XLogP3.82
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
(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 169252780
CID 169252780
CID 169252584
CID 169252584
CID 169253061
CID 169253061
CID 169253162
CID 169253162
CID 169252494
CID 169252494
CID 169252730
CID 169252730

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3CC(=O)N1CCCC(COc3cnccc3-2)C1.
What is the InChIKey of 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?
The InChIKey is VXWKYAZSIQASOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-36-26-18(28)5-2-6-19(26)31-25-22-23-16(11-30-27(22)35)10-21(34)33-9-3-4-15(13-33)14-37-20-12-29-8-7-17(20)24(25)32-23/h2,5-8,12,15-16,31-32H,3-4,9-11,13-14H2,1H3,(H,30,35).
What are the key properties of 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?
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 has a molecular weight of 505.55 g/mol, XLogP of 3.82, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169253109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).