ethane;23-fluoro-14-methyl-5'-methylidenespiro[8-oxa-13-azatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),3,5,19(23),20-pentaene-16,3'-morpholine]-12-one

C28H37FN2O3 — CID 170605750

IUPACethane;23-fluoro-14-methyl-5'-methylidenespiro[8-oxa-13-azatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),3,5,19(23),20-pentaene-16,3'-morpholine]-12-one
SMILESC=C1COCC2(CC(C)N3C(=O)CCCOC4C=CC=CC4c4cccc(c4F)CC32)N1.CC
InChIInChI=1S/C26H31FN2O3.C2H6/c1-17-15-31-16-26(28-17)14-18(2)29-23(26)13-19-7-5-9-21(25(19)27)20-8-3-4-10-22(20)32-12-6-11-24(29)30;1-2/h3-5,7-10,18,20,22-23,28H,1,6,11-16H2,2H3;1-2H3
InChIKeyKTEPTGGBDJZVBZ-UHFFFAOYSA-N
MW468.61 g/mol
LogP4.64
Rot. Bonds

About ethane;23-fluoro-14-methyl-5'-methylidenespiro[8-oxa-13-azatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),3,5,19(23),20-pentaene-16,3'-morpholine]-12-one

ethane;23-fluoro-14-methyl-5'-methylidenespiro[8-oxa-13-azatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),3,5,19(23),20-pentaene-16,3'-morpholine]-12-one (PubChem CID 170605750) has the molecular formula C28H37FN2O3 and a molecular weight of 468.61 g/mol. Its IUPAC name is ethane;23-fluoro-14-methyl-5'-methylidenespiro[8-oxa-13-azatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),3,5,19(23),20-pentaene-16,3'-morpholine]-12-one.

Molecular Properties

Compound Nameethane;23-fluoro-14-methyl-5'-methylidenespiro[8-oxa-13-azatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),3,5,19(23),20-pentaene-16,3'-morpholine]-12-one
PubChem CID170605750
Molecular FormulaC28H37FN2O3
Molecular Weight468.61 g/mol
Exact Mass468.28
IUPAC Nameethane;23-fluoro-14-methyl-5'-methylidenespiro[8-oxa-13-azatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),3,5,19(23),20-pentaene-16,3'-morpholine]-12-one
SMILESC=C1COCC2(CC(C)N3C(=O)CCCOC4C=CC=CC4c4cccc(c4F)CC32)N1.CC
InChIInChI=1S/C26H31FN2O3.C2H6/c1-17-15-31-16-26(28-17)14-18(2)29-23(26)13-19-7-5-9-21(25(19)27)20-8-3-4-10-22(20)32-12-6-11-24(29)30;1-2/h3-5,7-10,18,20,22-23,28H,1,6,11-16H2,2H3;1-2H3
InChIKeyKTEPTGGBDJZVBZ-UHFFFAOYSA-N
XLogP4.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;23-fluoro-14-methyl-5'-methylidenespiro[8-oxa-13-azatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),3,5,19(23),20-pentaene-16,3'-morpholine]-12-one with MolForge

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Related Compounds

(15S)-24-fluoro-15-methylspiro[8-oxatetracyclo[18.3.1.02,7.013,18]tetracosa-1(23),2,4,6,20(24),21-hexaene-17,5'-morpholine]-3',12-dione
CID 174263068
tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 176719321
(2R,7S)-18,18,23-trifluoro-2-methyl-8,16-dioxa-3,5,6-triazatricyclo[17.3.1.04,7]tricosa-1(23),19,21-triene
CID 169254396
(2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine
CID 122456694
tert-butyl N-[6-(1-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)-2-azaspiro[3.3]heptan-2-yl]carbamate
CID 170159938
5,6,7,11b-tetrahydro-4aH-benzo[d][1]benzazepine
CID 18616178
fluorobenzene;(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;(2S)-2-methyloxane
CID 163402354
(1S)-1-(4-fluorophenyl)-2-hydroxy-3,4-dihydro-1H-isoquinoline;(5S)-5-methyloxolan-3-one
CID 163402308
(1S,9R,12R,16S)-9-methyl-13-phenyl-15-oxa-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,13-tetraen-11-one
CID 122401448
6-fluoro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 75481471
4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid
CID 174263213
5,5-dimethyl-7,11b-dihydro-6H-[1,3]oxazolo[2,3-a][2]benzazepine-2,3-dione
CID 11021159

Frequently Asked Questions

What is the IUPAC name of ethane;23-fluoro-14-methyl-5'-methylidenespiro[8-oxa-13-azatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),3,5,19(23),20-pentaene-16,3'-morpholine]-12-one?
The IUPAC name of ethane;23-fluoro-14-methyl-5'-methylidenespiro[8-oxa-13-azatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),3,5,19(23),20-pentaene-16,3'-morpholine]-12-one (CID 170605750) is ethane;23-fluoro-14-methyl-5'-methylidenespiro[8-oxa-13-azatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),3,5,19(23),20-pentaene-16,3'-morpholine]-12-one.
What is the SMILES notation for ethane;23-fluoro-14-methyl-5'-methylidenespiro[8-oxa-13-azatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),3,5,19(23),20-pentaene-16,3'-morpholine]-12-one?
The canonical SMILES for ethane;23-fluoro-14-methyl-5'-methylidenespiro[8-oxa-13-azatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),3,5,19(23),20-pentaene-16,3'-morpholine]-12-one is C=C1COCC2(CC(C)N3C(=O)CCCOC4C=CC=CC4c4cccc(c4F)CC32)N1.CC.
What is the InChIKey of ethane;23-fluoro-14-methyl-5'-methylidenespiro[8-oxa-13-azatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),3,5,19(23),20-pentaene-16,3'-morpholine]-12-one?
The InChIKey is KTEPTGGBDJZVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O3.C2H6/c1-17-15-31-16-26(28-17)14-18(2)29-23(26)13-19-7-5-9-21(25(19)27)20-8-3-4-10-22(20)32-12-6-11-24(29)30;1-2/h3-5,7-10,18,20,22-23,28H,1,6,11-16H2,2H3;1-2H3.
What are the key properties of ethane;23-fluoro-14-methyl-5'-methylidenespiro[8-oxa-13-azatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),3,5,19(23),20-pentaene-16,3'-morpholine]-12-one?
ethane;23-fluoro-14-methyl-5'-methylidenespiro[8-oxa-13-azatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),3,5,19(23),20-pentaene-16,3'-morpholine]-12-one has a molecular weight of 468.61 g/mol, XLogP of 4.64, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;23-fluoro-14-methyl-5'-methylidenespiro[8-oxa-13-azatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),3,5,19(23),20-pentaene-16,3'-morpholine]-12-one is sourced from PubChem (CID 170605750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).