6-fluoro-2,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

C18H18FN5O2 — CID 118265543

IUPAC6-fluoro-2,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESCc1nn2ccc3nc2c1C(=O)NCCOc1ccc(F)cc1CN3C
InChIInChI=1S/C18H18FN5O2/c1-11-16-17-21-15(5-7-24(17)22-11)23(2)10-12-9-13(19)3-4-14(12)26-8-6-20-18(16)25/h3-5,7,9H,6,8,10H2,1-2H3,(H,20,25)
InChIKeyQLAIBBCRJCMGRY-UHFFFAOYSA-N
MW355.37 g/mol
LogP1.94
Rot. Bonds

About 6-fluoro-2,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

6-fluoro-2,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (PubChem CID 118265543) has the molecular formula C18H18FN5O2 and a molecular weight of 355.37 g/mol. Its IUPAC name is 6-fluoro-2,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name6-fluoro-2,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
PubChem CID118265543
Molecular FormulaC18H18FN5O2
Molecular Weight355.37 g/mol
Exact Mass355.14
IUPAC Name6-fluoro-2,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESCc1nn2ccc3nc2c1C(=O)NCCOc1ccc(F)cc1CN3C
InChIInChI=1S/C18H18FN5O2/c1-11-16-17-21-15(5-7-24(17)22-11)23(2)10-12-9-13(19)3-4-14(12)26-8-6-20-18(16)25/h3-5,7,9H,6,8,10H2,1-2H3,(H,20,25)
InChIKeyQLAIBBCRJCMGRY-UHFFFAOYSA-N
XLogP1.94
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-2,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The IUPAC name of 6-fluoro-2,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (CID 118265543) is 6-fluoro-2,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.
What is the SMILES notation for 6-fluoro-2,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The canonical SMILES for 6-fluoro-2,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is Cc1nn2ccc3nc2c1C(=O)NCCOc1ccc(F)cc1CN3C.
What is the InChIKey of 6-fluoro-2,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The InChIKey is QLAIBBCRJCMGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2/c1-11-16-17-21-15(5-7-24(17)22-11)23(2)10-12-9-13(19)3-4-14(12)26-8-6-20-18(16)25/h3-5,7,9H,6,8,10H2,1-2H3,(H,20,25).
What are the key properties of 6-fluoro-2,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
6-fluoro-2,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one has a molecular weight of 355.37 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 118265543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).