N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide

C19H20FN5O3 — CID 136932882

IUPACN-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
SMILESO=C(NCCF)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1
InChIInChI=1S/C19H20FN5O3/c20-4-5-22-19(26)14-2-1-13-11-16(14)28-10-9-27-8-6-21-17-3-7-25-18(24-17)15(13)12-23-25/h1-3,7,11-12H,4-6,8-10H2,(H,21,24)(H,22,26)
InChIKeyMYRWNYMABWAQKO-UHFFFAOYSA-N
MW385.40 g/mol
LogP1.92
Rot. Bonds3

About N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide

N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide (PubChem CID 136932882) has the molecular formula C19H20FN5O3 and a molecular weight of 385.40 g/mol. Its IUPAC name is N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
PubChem CID136932882
Molecular FormulaC19H20FN5O3
Molecular Weight385.40 g/mol
Exact Mass385.16
IUPAC NameN-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
SMILESO=C(NCCF)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1
InChIInChI=1S/C19H20FN5O3/c20-4-5-22-19(26)14-2-1-13-11-16(14)28-10-9-27-8-6-21-17-3-7-25-18(24-17)15(13)12-23-25/h1-3,7,11-12H,4-6,8-10H2,(H,21,24)(H,22,26)
InChIKeyMYRWNYMABWAQKO-UHFFFAOYSA-N
XLogP1.92
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide?
The IUPAC name of N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide (CID 136932882) is N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide.
What is the SMILES notation for N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide?
The canonical SMILES for N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide is O=C(NCCF)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1.
What is the InChIKey of N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide?
The InChIKey is MYRWNYMABWAQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3/c20-4-5-22-19(26)14-2-1-13-11-16(14)28-10-9-27-8-6-21-17-3-7-25-18(24-17)15(13)12-23-25/h1-3,7,11-12H,4-6,8-10H2,(H,21,24)(H,22,26).
What are the key properties of N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide?
N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide has a molecular weight of 385.40 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide is sourced from PubChem (CID 136932882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).