(20R)-3-ethyl-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine

C23H20FN5O2 — CID 171529317

IUPAC(20R)-3-ethyl-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine
SMILESCCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1ncccc1O2
InChIInChI=1S/C23H20FN5O2/c1-3-29-22-14-9-19(23(25)27-11-14)30-13(2)17-10-15(24)6-7-16(17)21-18(5-4-8-26-21)31-20(22)12-28-29/h4-13H,3H2,1-2H3,(H2,25,27)/t13-/m1/s1
InChIKeyAJLJQSARQBNFLS-CYBMUJFWSA-N
MW417.44 g/mol
LogP4.99
Rot. Bonds1

About (20R)-3-ethyl-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine

(20R)-3-ethyl-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine (PubChem CID 171529317) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is (20R)-3-ethyl-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine.

Molecular Properties

Compound Name(20R)-3-ethyl-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine
PubChem CID171529317
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name(20R)-3-ethyl-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine
SMILESCCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1ncccc1O2
InChIInChI=1S/C23H20FN5O2/c1-3-29-22-14-9-19(23(25)27-11-14)30-13(2)17-10-15(24)6-7-16(17)21-18(5-4-8-26-21)31-20(22)12-28-29/h4-13H,3H2,1-2H3,(H2,25,27)/t13-/m1/s1
InChIKeyAJLJQSARQBNFLS-CYBMUJFWSA-N
XLogP4.99
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (20R)-3-ethyl-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (20R)-3-ethyl-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine?
The IUPAC name of (20R)-3-ethyl-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine (CID 171529317) is (20R)-3-ethyl-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine.
What is the SMILES notation for (20R)-3-ethyl-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine?
The canonical SMILES for (20R)-3-ethyl-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine is CCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1ncccc1O2.
What is the InChIKey of (20R)-3-ethyl-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine?
The InChIKey is AJLJQSARQBNFLS-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-3-29-22-14-9-19(23(25)27-11-14)30-13(2)17-10-15(24)6-7-16(17)21-18(5-4-8-26-21)31-20(22)12-28-29/h4-13H,3H2,1-2H3,(H2,25,27)/t13-/m1/s1.
What are the key properties of (20R)-3-ethyl-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine?
(20R)-3-ethyl-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine has a molecular weight of 417.44 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (20R)-3-ethyl-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine is sourced from PubChem (CID 171529317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).