(8R)-11-fluoro-8-methyl-26-propan-2-yl-7-oxa-4,16,25,27-tetrazahexacyclo[19.5.1.12,6.09,14.015,20.024,27]octacosa-1(26),2(28),3,5,9(14),10,12,15(20),16,18,24-undecaen-5-amine

C27H26FN5O — CID 178074309

IUPAC(8R)-11-fluoro-8-methyl-26-propan-2-yl-7-oxa-4,16,25,27-tetrazahexacyclo[19.5.1.12,6.09,14.015,20.024,27]octacosa-1(26),2(28),3,5,9(14),10,12,15(20),16,18,24-undecaen-5-amine
SMILESCC(C)c1nc2n3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1ncccc1C3CC2
InChIInChI=1S/C27H26FN5O/c1-14(2)24-26-16-11-22(27(29)31-13-16)34-15(3)20-12-17(28)6-7-18(20)25-19(5-4-10-30-25)21-8-9-23(32-24)33(21)26/h4-7,10-15,21H,8-9H2,1-3H3,(H2,29,31)/t15-,21?/m1/s1
InChIKeyKPGWCYGIBQQSAV-RBFZIWAESA-N
MW455.54 g/mol
LogP5.84
Rot. Bonds1

About (8R)-11-fluoro-8-methyl-26-propan-2-yl-7-oxa-4,16,25,27-tetrazahexacyclo[19.5.1.12,6.09,14.015,20.024,27]octacosa-1(26),2(28),3,5,9(14),10,12,15(20),16,18,24-undecaen-5-amine

(8R)-11-fluoro-8-methyl-26-propan-2-yl-7-oxa-4,16,25,27-tetrazahexacyclo[19.5.1.12,6.09,14.015,20.024,27]octacosa-1(26),2(28),3,5,9(14),10,12,15(20),16,18,24-undecaen-5-amine (PubChem CID 178074309) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is (8R)-11-fluoro-8-methyl-26-propan-2-yl-7-oxa-4,16,25,27-tetrazahexacyclo[19.5.1.12,6.09,14.015,20.024,27]octacosa-1(26),2(28),3,5,9(14),10,12,15(20),16,18,24-undecaen-5-amine.

Molecular Properties

Compound Name(8R)-11-fluoro-8-methyl-26-propan-2-yl-7-oxa-4,16,25,27-tetrazahexacyclo[19.5.1.12,6.09,14.015,20.024,27]octacosa-1(26),2(28),3,5,9(14),10,12,15(20),16,18,24-undecaen-5-amine
PubChem CID178074309
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name(8R)-11-fluoro-8-methyl-26-propan-2-yl-7-oxa-4,16,25,27-tetrazahexacyclo[19.5.1.12,6.09,14.015,20.024,27]octacosa-1(26),2(28),3,5,9(14),10,12,15(20),16,18,24-undecaen-5-amine
SMILESCC(C)c1nc2n3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1ncccc1C3CC2
InChIInChI=1S/C27H26FN5O/c1-14(2)24-26-16-11-22(27(29)31-13-16)34-15(3)20-12-17(28)6-7-18(20)25-19(5-4-10-30-25)21-8-9-23(32-24)33(21)26/h4-7,10-15,21H,8-9H2,1-3H3,(H2,29,31)/t15-,21?/m1/s1
InChIKeyKPGWCYGIBQQSAV-RBFZIWAESA-N
XLogP5.84
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8R)-11-fluoro-8-methyl-26-propan-2-yl-7-oxa-4,16,25,27-tetrazahexacyclo[19.5.1.12,6.09,14.015,20.024,27]octacosa-1(26),2(28),3,5,9(14),10,12,15(20),16,18,24-undecaen-5-amine with MolForge

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Related Compounds

(20R)-23-amino-17-fluoro-20-methyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
CID 164719024
(13R)-10-fluoro-4,13-dimethyl-21-propyl-14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine
CID 178074260
(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
(13R)-21-ethyl-10-fluoro-13-methyl-14-oxa-2,4,5,17,21,22-hexazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine
CID 178074355
ethyl (20R)-23-amino-3-(cyclopropylmethyl)-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-undecaene-5-carboxylate
CID 171529280
23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
CID 166836430
(3R,17Z)-17-(aminomethyl)-18-N-ethyl-6-fluoro-3-methyl-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),11,13,17,19(23),20-decaene-18,22-diamine
CID 166837788
3-(difluoromethyl)-16-fluoro-19-methyl-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 164718699
(19R)-5-chloro-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[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 166560167
(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
(1R,13R)-21-ethyl-10-fluoro-4,13,24-trimethyl-14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine
CID 178074445
(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 (8R)-11-fluoro-8-methyl-26-propan-2-yl-7-oxa-4,16,25,27-tetrazahexacyclo[19.5.1.12,6.09,14.015,20.024,27]octacosa-1(26),2(28),3,5,9(14),10,12,15(20),16,18,24-undecaen-5-amine?
The IUPAC name of (8R)-11-fluoro-8-methyl-26-propan-2-yl-7-oxa-4,16,25,27-tetrazahexacyclo[19.5.1.12,6.09,14.015,20.024,27]octacosa-1(26),2(28),3,5,9(14),10,12,15(20),16,18,24-undecaen-5-amine (CID 178074309) is (8R)-11-fluoro-8-methyl-26-propan-2-yl-7-oxa-4,16,25,27-tetrazahexacyclo[19.5.1.12,6.09,14.015,20.024,27]octacosa-1(26),2(28),3,5,9(14),10,12,15(20),16,18,24-undecaen-5-amine.
What is the SMILES notation for (8R)-11-fluoro-8-methyl-26-propan-2-yl-7-oxa-4,16,25,27-tetrazahexacyclo[19.5.1.12,6.09,14.015,20.024,27]octacosa-1(26),2(28),3,5,9(14),10,12,15(20),16,18,24-undecaen-5-amine?
The canonical SMILES for (8R)-11-fluoro-8-methyl-26-propan-2-yl-7-oxa-4,16,25,27-tetrazahexacyclo[19.5.1.12,6.09,14.015,20.024,27]octacosa-1(26),2(28),3,5,9(14),10,12,15(20),16,18,24-undecaen-5-amine is CC(C)c1nc2n3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1ncccc1C3CC2.
What is the InChIKey of (8R)-11-fluoro-8-methyl-26-propan-2-yl-7-oxa-4,16,25,27-tetrazahexacyclo[19.5.1.12,6.09,14.015,20.024,27]octacosa-1(26),2(28),3,5,9(14),10,12,15(20),16,18,24-undecaen-5-amine?
The InChIKey is KPGWCYGIBQQSAV-RBFZIWAESA-N. The full InChI is InChI=1S/C27H26FN5O/c1-14(2)24-26-16-11-22(27(29)31-13-16)34-15(3)20-12-17(28)6-7-18(20)25-19(5-4-10-30-25)21-8-9-23(32-24)33(21)26/h4-7,10-15,21H,8-9H2,1-3H3,(H2,29,31)/t15-,21?/m1/s1.
What are the key properties of (8R)-11-fluoro-8-methyl-26-propan-2-yl-7-oxa-4,16,25,27-tetrazahexacyclo[19.5.1.12,6.09,14.015,20.024,27]octacosa-1(26),2(28),3,5,9(14),10,12,15(20),16,18,24-undecaen-5-amine?
(8R)-11-fluoro-8-methyl-26-propan-2-yl-7-oxa-4,16,25,27-tetrazahexacyclo[19.5.1.12,6.09,14.015,20.024,27]octacosa-1(26),2(28),3,5,9(14),10,12,15(20),16,18,24-undecaen-5-amine has a molecular weight of 455.54 g/mol, XLogP of 5.84, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-11-fluoro-8-methyl-26-propan-2-yl-7-oxa-4,16,25,27-tetrazahexacyclo[19.5.1.12,6.09,14.015,20.024,27]octacosa-1(26),2(28),3,5,9(14),10,12,15(20),16,18,24-undecaen-5-amine is sourced from PubChem (CID 178074309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).