N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide

C28H27F3N8O2 — CID 137401182

IUPACN-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCN1CCCN(C(=O)Nc2cccc(-c3cnc(CN=C(N)N)o3)c2)c2nc(-c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C28H27F3N8O2/c1-38-11-4-12-39(25-22(38)10-9-21(37-25)17-5-2-7-19(13-17)28(29,30)31)27(40)36-20-8-3-6-18(14-20)23-15-34-24(41-23)16-35-26(32)33/h2-3,5-10,13-15H,4,11-12,16H2,1H3,(H,36,40)(H4,32,33,35)
InChIKeyVOHCQGSGJGYJDQ-UHFFFAOYSA-N
MW564.57 g/mol
LogP5.07
Rot. Bonds5

About N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide

N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 137401182) has the molecular formula C28H27F3N8O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID137401182
Molecular FormulaC28H27F3N8O2
Molecular Weight564.57 g/mol
Exact Mass564.22
IUPAC NameN-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCN1CCCN(C(=O)Nc2cccc(-c3cnc(CN=C(N)N)o3)c2)c2nc(-c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C28H27F3N8O2/c1-38-11-4-12-39(25-22(38)10-9-21(37-25)17-5-2-7-19(13-17)28(29,30)31)27(40)36-20-8-3-6-18(14-20)23-15-34-24(41-23)16-35-26(32)33/h2-3,5-10,13-15H,4,11-12,16H2,1H3,(H,36,40)(H4,32,33,35)
InChIKeyVOHCQGSGJGYJDQ-UHFFFAOYSA-N
XLogP5.07
TPSA138.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-(2-amino-2-oxoethyl)pyrrolidin-3-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 130437143
1-methyl-N-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide
CID 53233342
N-[1-[7-[3-(2-fluoropropan-2-yl)phenyl]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]aniline
CID 137400469
3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]aniline
CID 137400315
1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2-pyridin-4-ylethyl)ethenamine
CID 137401058
(4R)-1,4-dimethyl-N-pyridin-3-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 130436988
N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-pyridin-4-ylpropan-1-amine
CID 137401136
N-pyridin-4-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide
CID 67170840
N-(3-phenylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125146
(4R)-1,4-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 130437291
N-(2,6-dimethyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 53233781
N-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125184

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 137401182) is N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide is CN1CCCN(C(=O)Nc2cccc(-c3cnc(CN=C(N)N)o3)c2)c2nc(-c3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is VOHCQGSGJGYJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O2/c1-38-11-4-12-39(25-22(38)10-9-21(37-25)17-5-2-7-19(13-17)28(29,30)31)27(40)36-20-8-3-6-18(14-20)23-15-34-24(41-23)16-35-26(32)33/h2-3,5-10,13-15H,4,11-12,16H2,1H3,(H,36,40)(H4,32,33,35).
What are the key properties of N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 564.57 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 137401182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).