2-(4-acetyl-1,4-diazepan-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one

C31H31F6N5O3 — CID 23594869

IUPAC2-(4-acetyl-1,4-diazepan-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one
SMILESCC(=O)N1CCCN(c2nc3c(c(-c4ccccc4C)n2)C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCO3)CC1
InChIInChI=1S/C31H31F6N5O3/c1-19-7-3-4-8-24(19)26-25-27(39-29(38-26)41-10-5-9-40(12-13-41)20(2)43)45-14-6-11-42(28(25)44)18-21-15-22(30(32,33)34)17-23(16-21)31(35,36)37/h3-4,7-8,15-17H,5-6,9-14,18H2,1-2H3
InChIKeyYEPRBXUUGHOMFF-UHFFFAOYSA-N
MW635.61 g/mol
LogP5.97
Rot. Bonds4

About 2-(4-acetyl-1,4-diazepan-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one

2-(4-acetyl-1,4-diazepan-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one (PubChem CID 23594869) has the molecular formula C31H31F6N5O3 and a molecular weight of 635.61 g/mol. Its IUPAC name is 2-(4-acetyl-1,4-diazepan-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one.

Molecular Properties

Compound Name2-(4-acetyl-1,4-diazepan-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one
PubChem CID23594869
Molecular FormulaC31H31F6N5O3
Molecular Weight635.61 g/mol
Exact Mass635.23
IUPAC Name2-(4-acetyl-1,4-diazepan-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one
SMILESCC(=O)N1CCCN(c2nc3c(c(-c4ccccc4C)n2)C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCO3)CC1
InChIInChI=1S/C31H31F6N5O3/c1-19-7-3-4-8-24(19)26-25-27(39-29(38-26)41-10-5-9-40(12-13-41)20(2)43)45-14-6-11-42(28(25)44)18-21-15-22(30(32,33)34)17-23(16-21)31(35,36)37/h3-4,7-8,15-17H,5-6,9-14,18H2,1-2H3
InChIKeyYEPRBXUUGHOMFF-UHFFFAOYSA-N
XLogP5.97
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.61
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-acetyl-1,4-diazepan-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one with MolForge

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Related Compounds

4-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-5-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-2-yl]piperazine-1-carbaldehyde
CID 23594926
2-(4-acetylpiperazin-1-yl)-6-[3,5-bis(trifluoromethyl)phenyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one
CID 10218751
6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-2-(1,2,4-triazol-1-yl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one
CID 23594913
6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one
CID 142809384
6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-imidazol-1-yl-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one
CID 22053584
N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide
CID 15896169
1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methylidene-6-(2-methylphenyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]piperazin-1-yl]ethanone
CID 142809367
5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-piperidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 22179357
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methylsulfanylmethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896163
5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[4,3-b][1,5]oxazocin-6-one
CID 131990402
5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-oxido-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-10-ium-6-one
CID 22179330
2-(4-acetylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-phenyl-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one;(6R)-11-[(3-chloro-4-methoxyphenyl)methylamino]-13-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-oxa-2,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 158211592

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one?
The IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one (CID 23594869) is 2-(4-acetyl-1,4-diazepan-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one.
What is the SMILES notation for 2-(4-acetyl-1,4-diazepan-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one?
The canonical SMILES for 2-(4-acetyl-1,4-diazepan-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one is CC(=O)N1CCCN(c2nc3c(c(-c4ccccc4C)n2)C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCO3)CC1.
What is the InChIKey of 2-(4-acetyl-1,4-diazepan-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one?
The InChIKey is YEPRBXUUGHOMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F6N5O3/c1-19-7-3-4-8-24(19)26-25-27(39-29(38-26)41-10-5-9-40(12-13-41)20(2)43)45-14-6-11-42(28(25)44)18-21-15-22(30(32,33)34)17-23(16-21)31(35,36)37/h3-4,7-8,15-17H,5-6,9-14,18H2,1-2H3.
What are the key properties of 2-(4-acetyl-1,4-diazepan-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one?
2-(4-acetyl-1,4-diazepan-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one has a molecular weight of 635.61 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-1,4-diazepan-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one is sourced from PubChem (CID 23594869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).