(19S)-19-ethyl-19-fluoro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

C20H15FN2O3 — CID 12993416

IUPAC(19S)-19-ethyl-19-fluoro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(F)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C20H15FN2O3/c1-2-20(21)14-8-16-17-12(7-11-5-3-4-6-15(11)22-17)9-23(16)18(24)13(14)10-26-19(20)25/h3-8H,2,9-10H2,1H3/t20-/m0/s1
InChIKeyGCWWSHKYTXQPPO-FQEVSTJZSA-N
MW350.35 g/mol
LogP3.06
Rot. Bonds1

About (19S)-19-ethyl-19-fluoro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

(19S)-19-ethyl-19-fluoro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (PubChem CID 12993416) has the molecular formula C20H15FN2O3 and a molecular weight of 350.35 g/mol. Its IUPAC name is (19S)-19-ethyl-19-fluoro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name(19S)-19-ethyl-19-fluoro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
PubChem CID12993416
Molecular FormulaC20H15FN2O3
Molecular Weight350.35 g/mol
Exact Mass350.11
IUPAC Name(19S)-19-ethyl-19-fluoro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(F)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C20H15FN2O3/c1-2-20(21)14-8-16-17-12(7-11-5-3-4-6-15(11)22-17)9-23(16)18(24)13(14)10-26-19(20)25/h3-8H,2,9-10H2,1H3/t20-/m0/s1
InChIKeyGCWWSHKYTXQPPO-FQEVSTJZSA-N
XLogP3.06
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (19S)-19-ethyl-19-fluoro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-19-fluoro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The IUPAC name of (19S)-19-ethyl-19-fluoro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (CID 12993416) is (19S)-19-ethyl-19-fluoro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.
What is the SMILES notation for (19S)-19-ethyl-19-fluoro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The canonical SMILES for (19S)-19-ethyl-19-fluoro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is CC[C@@]1(F)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.
What is the InChIKey of (19S)-19-ethyl-19-fluoro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The InChIKey is GCWWSHKYTXQPPO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H15FN2O3/c1-2-20(21)14-8-16-17-12(7-11-5-3-4-6-15(11)22-17)9-23(16)18(24)13(14)10-26-19(20)25/h3-8H,2,9-10H2,1H3/t20-/m0/s1.
What are the key properties of (19S)-19-ethyl-19-fluoro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
(19S)-19-ethyl-19-fluoro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione has a molecular weight of 350.35 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-19-fluoro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 12993416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).