3-ethyl-17-fluoro-20,20-dimethyl-21-oxa-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

C25H24FN5O — CID 166837458

IUPAC3-ethyl-17-fluoro-20,20-dimethyl-21-oxa-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)OC(C)(C)c1cc(F)ccc1-c1ncccc1C2
InChIInChI=1S/C25H24FN5O/c1-4-31-23-16(14-30-31)10-15-6-5-9-28-22(15)19-8-7-18(26)12-20(19)25(2,3)32-21-11-17(23)13-29-24(21)27/h5-9,11-14H,4,10H2,1-3H3,(H2,27,29)
InChIKeyPLEHTEICGYMLKR-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.97
Rot. Bonds1

About 3-ethyl-17-fluoro-20,20-dimethyl-21-oxa-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

3-ethyl-17-fluoro-20,20-dimethyl-21-oxa-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 166837458) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is 3-ethyl-17-fluoro-20,20-dimethyl-21-oxa-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 Name3-ethyl-17-fluoro-20,20-dimethyl-21-oxa-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 CID166837458
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name3-ethyl-17-fluoro-20,20-dimethyl-21-oxa-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)OC(C)(C)c1cc(F)ccc1-c1ncccc1C2
InChIInChI=1S/C25H24FN5O/c1-4-31-23-16(14-30-31)10-15-6-5-9-28-22(15)19-8-7-18(26)12-20(19)25(2,3)32-21-11-17(23)13-29-24(21)27/h5-9,11-14H,4,10H2,1-3H3,(H2,27,29)
InChIKeyPLEHTEICGYMLKR-UHFFFAOYSA-N
XLogP4.97
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-17-fluoro-20,20-dimethyl-21-oxa-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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Related Compounds

3-ethyl-17-methyl-21-oxa-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 165016704
3-ethyl-16-fluoro-10-methyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine
CID 164719236
(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 164719344
(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-10-thia-3,4,9,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 166560260
(19R)-3-ethyl-16-fluoro-10,19-dimethyl-9,20-dioxa-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine
CID 164718851
(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
CID 166560148
3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
CID 166837557
3-ethyl-10-methoxy-17,20-dimethyl-21-oxa-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 165024205
(20R)-3-ethyl-12-fluoro-17,20-dimethyl-21-oxa-3,4,10,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine
CID 164999493
(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,9,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
CID 166560029
(19R)-3-ethyl-11,16,19-trimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine
CID 165025317
(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
CID 164718774

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-17-fluoro-20,20-dimethyl-21-oxa-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 3-ethyl-17-fluoro-20,20-dimethyl-21-oxa-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 166837458) is 3-ethyl-17-fluoro-20,20-dimethyl-21-oxa-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 3-ethyl-17-fluoro-20,20-dimethyl-21-oxa-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 3-ethyl-17-fluoro-20,20-dimethyl-21-oxa-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)OC(C)(C)c1cc(F)ccc1-c1ncccc1C2.
What is the InChIKey of 3-ethyl-17-fluoro-20,20-dimethyl-21-oxa-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 PLEHTEICGYMLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O/c1-4-31-23-16(14-30-31)10-15-6-5-9-28-22(15)19-8-7-18(26)12-20(19)25(2,3)32-21-11-17(23)13-29-24(21)27/h5-9,11-14H,4,10H2,1-3H3,(H2,27,29).
What are the key properties of 3-ethyl-17-fluoro-20,20-dimethyl-21-oxa-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?
3-ethyl-17-fluoro-20,20-dimethyl-21-oxa-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 429.50 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-17-fluoro-20,20-dimethyl-21-oxa-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 166837458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).