18-chloro-15-fluoro-3-propan-2-yl-10-oxa-1,4,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,24-nonaene-21,23-dione

C23H18ClFN4O3 — CID 168837525

IUPAC18-chloro-15-fluoro-3-propan-2-yl-10-oxa-1,4,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,24-nonaene-21,23-dione
SMILESCC(C)c1nccc2c1-n1c(=O)[nH]c(=O)c3cc(Cl)c(nc31)-c1c(F)cccc1OCC2
InChIInChI=1S/C23H18ClFN4O3/c1-11(2)18-20-12(6-8-26-18)7-9-32-16-5-3-4-15(25)17(16)19-14(24)10-13-21(27-19)29(20)23(31)28-22(13)30/h3-6,8,10-11H,7,9H2,1-2H3,(H,28,30,31)
InChIKeyRGSINEUCQZRGEZ-UHFFFAOYSA-N
MW452.87 g/mol
LogP3.99
Rot. Bonds1

About 18-chloro-15-fluoro-3-propan-2-yl-10-oxa-1,4,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,24-nonaene-21,23-dione

18-chloro-15-fluoro-3-propan-2-yl-10-oxa-1,4,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,24-nonaene-21,23-dione (PubChem CID 168837525) has the molecular formula C23H18ClFN4O3 and a molecular weight of 452.87 g/mol. Its IUPAC name is 18-chloro-15-fluoro-3-propan-2-yl-10-oxa-1,4,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,24-nonaene-21,23-dione.

Molecular Properties

Compound Name18-chloro-15-fluoro-3-propan-2-yl-10-oxa-1,4,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,24-nonaene-21,23-dione
PubChem CID168837525
Molecular FormulaC23H18ClFN4O3
Molecular Weight452.87 g/mol
Exact Mass452.11
IUPAC Name18-chloro-15-fluoro-3-propan-2-yl-10-oxa-1,4,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,24-nonaene-21,23-dione
SMILESCC(C)c1nccc2c1-n1c(=O)[nH]c(=O)c3cc(Cl)c(nc31)-c1c(F)cccc1OCC2
InChIInChI=1S/C23H18ClFN4O3/c1-11(2)18-20-12(6-8-26-18)7-9-32-16-5-3-4-15(25)17(16)19-14(24)10-13-21(27-19)29(20)23(31)28-22(13)30/h3-6,8,10-11H,7,9H2,1-2H3,(H,28,30,31)
InChIKeyRGSINEUCQZRGEZ-UHFFFAOYSA-N
XLogP3.99
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 18-chloro-15-fluoro-3-propan-2-yl-10-oxa-1,4,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,24-nonaene-21,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-chloro-15-fluoro-3-propan-2-yl-10-oxa-1,4,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,24-nonaene-21,23-dione?
The IUPAC name of 18-chloro-15-fluoro-3-propan-2-yl-10-oxa-1,4,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,24-nonaene-21,23-dione (CID 168837525) is 18-chloro-15-fluoro-3-propan-2-yl-10-oxa-1,4,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,24-nonaene-21,23-dione.
What is the SMILES notation for 18-chloro-15-fluoro-3-propan-2-yl-10-oxa-1,4,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,24-nonaene-21,23-dione?
The canonical SMILES for 18-chloro-15-fluoro-3-propan-2-yl-10-oxa-1,4,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,24-nonaene-21,23-dione is CC(C)c1nccc2c1-n1c(=O)[nH]c(=O)c3cc(Cl)c(nc31)-c1c(F)cccc1OCC2.
What is the InChIKey of 18-chloro-15-fluoro-3-propan-2-yl-10-oxa-1,4,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,24-nonaene-21,23-dione?
The InChIKey is RGSINEUCQZRGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O3/c1-11(2)18-20-12(6-8-26-18)7-9-32-16-5-3-4-15(25)17(16)19-14(24)10-13-21(27-19)29(20)23(31)28-22(13)30/h3-6,8,10-11H,7,9H2,1-2H3,(H,28,30,31).
What are the key properties of 18-chloro-15-fluoro-3-propan-2-yl-10-oxa-1,4,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,24-nonaene-21,23-dione?
18-chloro-15-fluoro-3-propan-2-yl-10-oxa-1,4,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,24-nonaene-21,23-dione has a molecular weight of 452.87 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-chloro-15-fluoro-3-propan-2-yl-10-oxa-1,4,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,24-nonaene-21,23-dione is sourced from PubChem (CID 168837525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).