(4aE,9Z)-5-hydroxy-1-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one

C27H28F3N3O3 — CID 139402492

IUPAC(4aE,9Z)-5-hydroxy-1-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one
SMILESCc1cccc2c1CCc1ccccc1C2N1CN([C@H](C)C(F)(F)F)C(=O)/C2=C(\O)COC/C=C\N21
InChIInChI=1S/C27H28F3N3O3/c1-17-7-5-10-22-20(17)12-11-19-8-3-4-9-21(19)24(22)33-16-31(18(2)27(28,29)30)26(35)25-23(34)15-36-14-6-13-32(25)33/h3-10,13,18,24,34H,11-12,14-16H2,1-2H3/b13-6-,25-23+/t18-,24?/m1/s1
InChIKeyLXSDKBXNNQSTFR-PXUAXWECSA-N
MW499.53 g/mol
LogP4.77
Rot. Bonds2

About (4aE,9Z)-5-hydroxy-1-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one

(4aE,9Z)-5-hydroxy-1-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one (PubChem CID 139402492) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is (4aE,9Z)-5-hydroxy-1-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one.

Molecular Properties

Compound Name(4aE,9Z)-5-hydroxy-1-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one
PubChem CID139402492
Molecular FormulaC27H28F3N3O3
Molecular Weight499.53 g/mol
Exact Mass499.21
IUPAC Name(4aE,9Z)-5-hydroxy-1-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one
SMILESCc1cccc2c1CCc1ccccc1C2N1CN([C@H](C)C(F)(F)F)C(=O)/C2=C(\O)COC/C=C\N21
InChIInChI=1S/C27H28F3N3O3/c1-17-7-5-10-22-20(17)12-11-19-8-3-4-9-21(19)24(22)33-16-31(18(2)27(28,29)30)26(35)25-23(34)15-36-14-6-13-32(25)33/h3-10,13,18,24,34H,11-12,14-16H2,1-2H3/b13-6-,25-23+/t18-,24?/m1/s1
InChIKeyLXSDKBXNNQSTFR-PXUAXWECSA-N
XLogP4.77
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aE,9Z)-5-hydroxy-1-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one with MolForge

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Related Compounds

1-(7,12-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5,6-dihydroxy-3-propan-2-yl-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
CID 134484062
5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
CID 134484288
(4aE,9Z)-5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one
CID 155248299
7-(fluoromethyl)-5,6-dihydroxy-3-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
CID 134384980
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368515
(16E,21Z)-13-methyl-2-phenyl-17-phenylmethoxy-19-oxa-1,14,23-triazatetracyclo[12.9.1.03,8.016,23]tetracosa-3,5,7,16,21-pentaen-15-one
CID 167283055
5-hydroxy-1-[(6S,11R)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 67471862
(11E)-18,19-dihydroxy-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaen-16-one
CID 167028139
1-(3-chloro-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134484096
1-[(11R)-8-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368875
1-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-methyl-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70820377
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-(1-hydroxy-2-methylpropoxy)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 130410761

Frequently Asked Questions

What is the IUPAC name of (4aE,9Z)-5-hydroxy-1-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one?
The IUPAC name of (4aE,9Z)-5-hydroxy-1-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one (CID 139402492) is (4aE,9Z)-5-hydroxy-1-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one.
What is the SMILES notation for (4aE,9Z)-5-hydroxy-1-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one?
The canonical SMILES for (4aE,9Z)-5-hydroxy-1-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one is Cc1cccc2c1CCc1ccccc1C2N1CN([C@H](C)C(F)(F)F)C(=O)/C2=C(\O)COC/C=C\N21.
What is the InChIKey of (4aE,9Z)-5-hydroxy-1-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one?
The InChIKey is LXSDKBXNNQSTFR-PXUAXWECSA-N. The full InChI is InChI=1S/C27H28F3N3O3/c1-17-7-5-10-22-20(17)12-11-19-8-3-4-9-21(19)24(22)33-16-31(18(2)27(28,29)30)26(35)25-23(34)15-36-14-6-13-32(25)33/h3-10,13,18,24,34H,11-12,14-16H2,1-2H3/b13-6-,25-23+/t18-,24?/m1/s1.
What are the key properties of (4aE,9Z)-5-hydroxy-1-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one?
(4aE,9Z)-5-hydroxy-1-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one has a molecular weight of 499.53 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aE,9Z)-5-hydroxy-1-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one is sourced from PubChem (CID 139402492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).