N-[8-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-2-(2,2-difluoropropyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-2-tert-butyl-1,3-oxazole-4-carboxamide

C28H35F2N9O2 — CID 174103335

IUPACN-[8-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-2-(2,2-difluoropropyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-2-tert-butyl-1,3-oxazole-4-carboxamide
SMILESCN/C=C\C(N)=Nc1ncnc(-c2ccc3c(c2)CN(CC(C)(F)F)CCC3NC(=O)c2coc(C(C)(C)C)n2)n1
InChIInChI=1S/C28H35F2N9O2/c1-27(2,3)25-36-21(14-41-25)24(40)35-20-9-11-39(15-28(4,29)30)13-18-12-17(6-7-19(18)20)23-33-16-34-26(38-23)37-22(31)8-10-32-5/h6-8,10,12,14,16,20,32H,9,11,13,15H2,1-5H3,(H,35,40)(H2,31,33,34,37,38)/b10-8-
InChIKeyGBCITDXDHICFHV-NTMALXAHSA-N
MW567.65 g/mol
LogP3.88
Rot. Bonds8

About N-[8-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-2-(2,2-difluoropropyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-2-tert-butyl-1,3-oxazole-4-carboxamide

N-[8-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-2-(2,2-difluoropropyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-2-tert-butyl-1,3-oxazole-4-carboxamide (PubChem CID 174103335) has the molecular formula C28H35F2N9O2 and a molecular weight of 567.65 g/mol. Its IUPAC name is N-[8-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-2-(2,2-difluoropropyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-2-tert-butyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[8-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-2-(2,2-difluoropropyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-2-tert-butyl-1,3-oxazole-4-carboxamide
PubChem CID174103335
Molecular FormulaC28H35F2N9O2
Molecular Weight567.65 g/mol
Exact Mass567.29
IUPAC NameN-[8-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-2-(2,2-difluoropropyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-2-tert-butyl-1,3-oxazole-4-carboxamide
SMILESCN/C=C\C(N)=Nc1ncnc(-c2ccc3c(c2)CN(CC(C)(F)F)CCC3NC(=O)c2coc(C(C)(C)C)n2)n1
InChIInChI=1S/C28H35F2N9O2/c1-27(2,3)25-36-21(14-41-25)24(40)35-20-9-11-39(15-28(4,29)30)13-18-12-17(6-7-19(18)20)23-33-16-34-26(38-23)37-22(31)8-10-32-5/h6-8,10,12,14,16,20,32H,9,11,13,15H2,1-5H3,(H,35,40)(H2,31,33,34,37,38)/b10-8-
InChIKeyGBCITDXDHICFHV-NTMALXAHSA-N
XLogP3.88
TPSA147.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.65
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[8-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-2-(2,2-difluoropropyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-2-tert-butyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[8-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-2-(2,2-difluoropropyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-2-tert-butyl-1,3-oxazole-4-carboxamide (CID 174103335) is N-[8-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-2-(2,2-difluoropropyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-2-tert-butyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[8-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-2-(2,2-difluoropropyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-2-tert-butyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[8-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-2-(2,2-difluoropropyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-2-tert-butyl-1,3-oxazole-4-carboxamide is CN/C=C\C(N)=Nc1ncnc(-c2ccc3c(c2)CN(CC(C)(F)F)CCC3NC(=O)c2coc(C(C)(C)C)n2)n1.
What is the InChIKey of N-[8-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-2-(2,2-difluoropropyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-2-tert-butyl-1,3-oxazole-4-carboxamide?
The InChIKey is GBCITDXDHICFHV-NTMALXAHSA-N. The full InChI is InChI=1S/C28H35F2N9O2/c1-27(2,3)25-36-21(14-41-25)24(40)35-20-9-11-39(15-28(4,29)30)13-18-12-17(6-7-19(18)20)23-33-16-34-26(38-23)37-22(31)8-10-32-5/h6-8,10,12,14,16,20,32H,9,11,13,15H2,1-5H3,(H,35,40)(H2,31,33,34,37,38)/b10-8-.
What are the key properties of N-[8-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-2-(2,2-difluoropropyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-2-tert-butyl-1,3-oxazole-4-carboxamide?
N-[8-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-2-(2,2-difluoropropyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-2-tert-butyl-1,3-oxazole-4-carboxamide has a molecular weight of 567.65 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-2-(2,2-difluoropropyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-2-tert-butyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 174103335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).