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

C27H29FN6O4 — CID 169252636

IUPAC26-(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
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3CC(=O)N1CCN(CCOc3cnccc3-2)CC1
InChIInChI=1S/C27H29FN6O4/c1-37-26-18(28)3-2-4-19(26)31-25-22-23-16(14-30-27(22)36)13-21(35)34-9-7-33(8-10-34)11-12-38-20-15-29-6-5-17(20)24(25)32-23/h2-6,15-16,31-32H,7-14H2,1H3,(H,30,36)
InChIKeyZJWYACDQCNKTGF-UHFFFAOYSA-N
MW520.57 g/mol
LogP2.72
Rot. Bonds3

About 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

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 (PubChem CID 169252636) has the molecular formula C27H29FN6O4 and a molecular weight of 520.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name26-(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
PubChem CID169252636
Molecular FormulaC27H29FN6O4
Molecular Weight520.57 g/mol
Exact Mass520.22
IUPAC Name26-(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
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3CC(=O)N1CCN(CCOc3cnccc3-2)CC1
InChIInChI=1S/C27H29FN6O4/c1-37-26-18(28)3-2-4-19(26)31-25-22-23-16(14-30-27(22)36)13-21(35)34-9-7-33(8-10-34)11-12-38-20-15-29-6-5-17(20)24(25)32-23/h2-6,15-16,31-32H,7-14H2,1H3,(H,30,36)
InChIKeyZJWYACDQCNKTGF-UHFFFAOYSA-N
XLogP2.72
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3CC(=O)N1CCN(CCOc3cnccc3-2)CC1.
What is the InChIKey of 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?
The InChIKey is ZJWYACDQCNKTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O4/c1-37-26-18(28)3-2-4-19(26)31-25-22-23-16(14-30-27(22)36)13-21(35)34-9-7-33(8-10-34)11-12-38-20-15-29-6-5-17(20)24(25)32-23/h2-6,15-16,31-32H,7-14H2,1H3,(H,30,36).
What are the key properties of 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?
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 has a molecular weight of 520.57 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169252636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).