16-fluoro-6-(6-methyl-2-pyridinyl)-3,22-dioxa-8,9,11,13-tetrazapentacyclo[17.2.1.04,12.07,11.015,20]docosa-4(12),5,7,9,15,17,19-heptaene

C22H18FN5O2 — CID 155311741

IUPAC16-fluoro-6-(6-methyl-2-pyridinyl)-3,22-dioxa-8,9,11,13-tetrazapentacyclo[17.2.1.04,12.07,11.015,20]docosa-4(12),5,7,9,15,17,19-heptaene
SMILESCc1cccc(-c2cc3c(n4cnnc24)NCc2c(F)ccc4c2CC(CO3)O4)n1
InChIInChI=1S/C22H18FN5O2/c1-12-3-2-4-18(26-12)15-8-20-22(28-11-25-27-21(15)28)24-9-16-14-7-13(10-29-20)30-19(14)6-5-17(16)23/h2-6,8,11,13,24H,7,9-10H2,1H3
InChIKeyFYVIBXJKLBDWEQ-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.55
Rot. Bonds1

About 16-fluoro-6-(6-methyl-2-pyridinyl)-3,22-dioxa-8,9,11,13-tetrazapentacyclo[17.2.1.04,12.07,11.015,20]docosa-4(12),5,7,9,15,17,19-heptaene

16-fluoro-6-(6-methyl-2-pyridinyl)-3,22-dioxa-8,9,11,13-tetrazapentacyclo[17.2.1.04,12.07,11.015,20]docosa-4(12),5,7,9,15,17,19-heptaene (PubChem CID 155311741) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 16-fluoro-6-(6-methyl-2-pyridinyl)-3,22-dioxa-8,9,11,13-tetrazapentacyclo[17.2.1.04,12.07,11.015,20]docosa-4(12),5,7,9,15,17,19-heptaene.

Molecular Properties

Compound Name16-fluoro-6-(6-methyl-2-pyridinyl)-3,22-dioxa-8,9,11,13-tetrazapentacyclo[17.2.1.04,12.07,11.015,20]docosa-4(12),5,7,9,15,17,19-heptaene
PubChem CID155311741
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name16-fluoro-6-(6-methyl-2-pyridinyl)-3,22-dioxa-8,9,11,13-tetrazapentacyclo[17.2.1.04,12.07,11.015,20]docosa-4(12),5,7,9,15,17,19-heptaene
SMILESCc1cccc(-c2cc3c(n4cnnc24)NCc2c(F)ccc4c2CC(CO3)O4)n1
InChIInChI=1S/C22H18FN5O2/c1-12-3-2-4-18(26-12)15-8-20-22(28-11-25-27-21(15)28)24-9-16-14-7-13(10-29-20)30-19(14)6-5-17(16)23/h2-6,8,11,13,24H,7,9-10H2,1H3
InChIKeyFYVIBXJKLBDWEQ-UHFFFAOYSA-N
XLogP3.55
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 16-fluoro-6-(6-methyl-2-pyridinyl)-3,22-dioxa-8,9,11,13-tetrazapentacyclo[17.2.1.04,12.07,11.015,20]docosa-4(12),5,7,9,15,17,19-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-fluoro-6-(6-methyl-2-pyridinyl)-3,22-dioxa-8,9,11,13-tetrazapentacyclo[17.2.1.04,12.07,11.015,20]docosa-4(12),5,7,9,15,17,19-heptaene?
The IUPAC name of 16-fluoro-6-(6-methyl-2-pyridinyl)-3,22-dioxa-8,9,11,13-tetrazapentacyclo[17.2.1.04,12.07,11.015,20]docosa-4(12),5,7,9,15,17,19-heptaene (CID 155311741) is 16-fluoro-6-(6-methyl-2-pyridinyl)-3,22-dioxa-8,9,11,13-tetrazapentacyclo[17.2.1.04,12.07,11.015,20]docosa-4(12),5,7,9,15,17,19-heptaene.
What is the SMILES notation for 16-fluoro-6-(6-methyl-2-pyridinyl)-3,22-dioxa-8,9,11,13-tetrazapentacyclo[17.2.1.04,12.07,11.015,20]docosa-4(12),5,7,9,15,17,19-heptaene?
The canonical SMILES for 16-fluoro-6-(6-methyl-2-pyridinyl)-3,22-dioxa-8,9,11,13-tetrazapentacyclo[17.2.1.04,12.07,11.015,20]docosa-4(12),5,7,9,15,17,19-heptaene is Cc1cccc(-c2cc3c(n4cnnc24)NCc2c(F)ccc4c2CC(CO3)O4)n1.
What is the InChIKey of 16-fluoro-6-(6-methyl-2-pyridinyl)-3,22-dioxa-8,9,11,13-tetrazapentacyclo[17.2.1.04,12.07,11.015,20]docosa-4(12),5,7,9,15,17,19-heptaene?
The InChIKey is FYVIBXJKLBDWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-12-3-2-4-18(26-12)15-8-20-22(28-11-25-27-21(15)28)24-9-16-14-7-13(10-29-20)30-19(14)6-5-17(16)23/h2-6,8,11,13,24H,7,9-10H2,1H3.
What are the key properties of 16-fluoro-6-(6-methyl-2-pyridinyl)-3,22-dioxa-8,9,11,13-tetrazapentacyclo[17.2.1.04,12.07,11.015,20]docosa-4(12),5,7,9,15,17,19-heptaene?
16-fluoro-6-(6-methyl-2-pyridinyl)-3,22-dioxa-8,9,11,13-tetrazapentacyclo[17.2.1.04,12.07,11.015,20]docosa-4(12),5,7,9,15,17,19-heptaene has a molecular weight of 403.42 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-6-(6-methyl-2-pyridinyl)-3,22-dioxa-8,9,11,13-tetrazapentacyclo[17.2.1.04,12.07,11.015,20]docosa-4(12),5,7,9,15,17,19-heptaene is sourced from PubChem (CID 155311741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).