(9S)-3-fluoro-7-oxa-13,20,21,24-tetrazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene

C20H21FN4O — CID 130354069

IUPAC(9S)-3-fluoro-7-oxa-13,20,21,24-tetrazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)CCCN1CCC[C@H]1CO2
InChIInChI=1S/C20H21FN4O/c21-19-6-5-16-11-17(19)18-12-22-25-10-7-14(23-20(18)25)3-1-8-24-9-2-4-15(24)13-26-16/h5-7,10-12,15H,1-4,8-9,13H2/t15-/m0/s1
InChIKeyNLIGUBYZOVYVMN-HNNXBMFYSA-N
MW352.41 g/mol
LogP3.32
Rot. Bonds

About (9S)-3-fluoro-7-oxa-13,20,21,24-tetrazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene

(9S)-3-fluoro-7-oxa-13,20,21,24-tetrazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene (PubChem CID 130354069) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is (9S)-3-fluoro-7-oxa-13,20,21,24-tetrazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene.

Molecular Properties

Compound Name(9S)-3-fluoro-7-oxa-13,20,21,24-tetrazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
PubChem CID130354069
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name(9S)-3-fluoro-7-oxa-13,20,21,24-tetrazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)CCCN1CCC[C@H]1CO2
InChIInChI=1S/C20H21FN4O/c21-19-6-5-16-11-17(19)18-12-22-25-10-7-14(23-20(18)25)3-1-8-24-9-2-4-15(24)13-26-16/h5-7,10-12,15H,1-4,8-9,13H2/t15-/m0/s1
InChIKeyNLIGUBYZOVYVMN-HNNXBMFYSA-N
XLogP3.32
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (9S)-3-fluoro-7-oxa-13,20,21,24-tetrazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-3-fluoro-7-oxa-13,20,21,24-tetrazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
The IUPAC name of (9S)-3-fluoro-7-oxa-13,20,21,24-tetrazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene (CID 130354069) is (9S)-3-fluoro-7-oxa-13,20,21,24-tetrazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene.
What is the SMILES notation for (9S)-3-fluoro-7-oxa-13,20,21,24-tetrazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
The canonical SMILES for (9S)-3-fluoro-7-oxa-13,20,21,24-tetrazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene is Fc1ccc2cc1-c1cnn3ccc(nc13)CCCN1CCC[C@H]1CO2.
What is the InChIKey of (9S)-3-fluoro-7-oxa-13,20,21,24-tetrazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
The InChIKey is NLIGUBYZOVYVMN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21FN4O/c21-19-6-5-16-11-17(19)18-12-22-25-10-7-14(23-20(18)25)3-1-8-24-9-2-4-15(24)13-26-16/h5-7,10-12,15H,1-4,8-9,13H2/t15-/m0/s1.
What are the key properties of (9S)-3-fluoro-7-oxa-13,20,21,24-tetrazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
(9S)-3-fluoro-7-oxa-13,20,21,24-tetrazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene has a molecular weight of 352.41 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-fluoro-7-oxa-13,20,21,24-tetrazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene is sourced from PubChem (CID 130354069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).