(12R)-12-fluoro-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one

C16H14FN5O3 — CID 166836033

IUPAC(12R)-12-fluoro-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
SMILESO=C1NC[C@@H](F)COc2ccc3[nH]nc(c3c2)-c2cncc(n2)CO1
InChIInChI=1S/C16H14FN5O3/c17-9-4-19-16(23)25-8-10-5-18-6-14(20-10)15-12-3-11(24-7-9)1-2-13(12)21-22-15/h1-3,5-6,9H,4,7-8H2,(H,19,23)(H,21,22)/t9-/m1/s1
InChIKeyWTNGUIFBFSNTSA-SECBINFHSA-N
MW343.32 g/mol
LogP1.98
Rot. Bonds

About (12R)-12-fluoro-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one

(12R)-12-fluoro-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one (PubChem CID 166836033) has the molecular formula C16H14FN5O3 and a molecular weight of 343.32 g/mol. Its IUPAC name is (12R)-12-fluoro-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one.

Molecular Properties

Compound Name(12R)-12-fluoro-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
PubChem CID166836033
Molecular FormulaC16H14FN5O3
Molecular Weight343.32 g/mol
Exact Mass343.11
IUPAC Name(12R)-12-fluoro-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
SMILESO=C1NC[C@@H](F)COc2ccc3[nH]nc(c3c2)-c2cncc(n2)CO1
InChIInChI=1S/C16H14FN5O3/c17-9-4-19-16(23)25-8-10-5-18-6-14(20-10)15-12-3-11(24-7-9)1-2-13(12)21-22-15/h1-3,5-6,9H,4,7-8H2,(H,19,23)(H,21,22)/t9-/m1/s1
InChIKeyWTNGUIFBFSNTSA-SECBINFHSA-N
XLogP1.98
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (12R)-12-fluoro-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-12-fluoro-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
The IUPAC name of (12R)-12-fluoro-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one (CID 166836033) is (12R)-12-fluoro-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one.
What is the SMILES notation for (12R)-12-fluoro-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
The canonical SMILES for (12R)-12-fluoro-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one is O=C1NC[C@@H](F)COc2ccc3[nH]nc(c3c2)-c2cncc(n2)CO1.
What is the InChIKey of (12R)-12-fluoro-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
The InChIKey is WTNGUIFBFSNTSA-SECBINFHSA-N. The full InChI is InChI=1S/C16H14FN5O3/c17-9-4-19-16(23)25-8-10-5-18-6-14(20-10)15-12-3-11(24-7-9)1-2-13(12)21-22-15/h1-3,5-6,9H,4,7-8H2,(H,19,23)(H,21,22)/t9-/m1/s1.
What are the key properties of (12R)-12-fluoro-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
(12R)-12-fluoro-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one has a molecular weight of 343.32 g/mol, XLogP of 1.98, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-fluoro-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one is sourced from PubChem (CID 166836033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).