(Z)-2-amino-3-[1-[11-(difluoromethoxy)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7,8,14-tetrahydro-5H-[1]benzoxecino[4,3-d]pyrimidin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C34H44F3N7O4 — CID 176703619

IUPAC(Z)-2-amino-3-[1-[11-(difluoromethoxy)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7,8,14-tetrahydro-5H-[1]benzoxecino[4,3-d]pyrimidin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C(N)=C/C1=NCCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COc2cc(OC(F)F)ccc2CCCC3)C1
InChIInChI=1S/C34H44F3N7O4/c1-42(2)31(45)27(38)15-24-19-43(13-6-12-39-24)30-26-20-46-29-16-25(48-32(36)37)10-9-22(29)7-3-4-8-28(26)40-33(41-30)47-21-34-11-5-14-44(34)18-23(35)17-34/h9-10,15-16,23,32H,3-8,11-14,17-21,38H2,1-2H3/b27-15-/t23-,34+/m1/s1
InChIKeyQABMCKTVAMJVQV-ADJBSDBQSA-N
MW671.77 g/mol
LogP4.07
Rot. Bonds8

About (Z)-2-amino-3-[1-[11-(difluoromethoxy)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7,8,14-tetrahydro-5H-[1]benzoxecino[4,3-d]pyrimidin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

(Z)-2-amino-3-[1-[11-(difluoromethoxy)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7,8,14-tetrahydro-5H-[1]benzoxecino[4,3-d]pyrimidin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 176703619) has the molecular formula C34H44F3N7O4 and a molecular weight of 671.77 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[11-(difluoromethoxy)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7,8,14-tetrahydro-5H-[1]benzoxecino[4,3-d]pyrimidin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-[1-[11-(difluoromethoxy)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7,8,14-tetrahydro-5H-[1]benzoxecino[4,3-d]pyrimidin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
PubChem CID176703619
Molecular FormulaC34H44F3N7O4
Molecular Weight671.77 g/mol
Exact Mass671.34
IUPAC Name(Z)-2-amino-3-[1-[11-(difluoromethoxy)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7,8,14-tetrahydro-5H-[1]benzoxecino[4,3-d]pyrimidin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C(N)=C/C1=NCCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COc2cc(OC(F)F)ccc2CCCC3)C1
InChIInChI=1S/C34H44F3N7O4/c1-42(2)31(45)27(38)15-24-19-43(13-6-12-39-24)30-26-20-46-29-16-25(48-32(36)37)10-9-22(29)7-3-4-8-28(26)40-33(41-30)47-21-34-11-5-14-44(34)18-23(35)17-34/h9-10,15-16,23,32H,3-8,11-14,17-21,38H2,1-2H3/b27-15-/t23-,34+/m1/s1
InChIKeyQABMCKTVAMJVQV-ADJBSDBQSA-N
XLogP4.07
TPSA118.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.77
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-[1-[11-(difluoromethoxy)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7,8,14-tetrahydro-5H-[1]benzoxecino[4,3-d]pyrimidin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide with MolForge

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Related Compounds

(S)-ethyl 2-((3-(4-((4-(1-acetoxyhexan-3-ylamino)-2-amino-6-methylpyrimidin-5-yl)methyl)-3-methoxyphenoxy)propyl)(2,2-difluoroethyl)amino)acetate
CID 118000981
Ethyl 2-[3-[4-[[4-(1-acetyloxyhexan-3-ylamino)-2-amino-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetate
CID 123411319
(Z)-2-amino-3-[1-[5-(difluoromethoxy)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 176704289
7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 176974719
2-[4-[5-ethyl-6-[[(2R)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726647
2-[4-[5-[2-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]ethyl]-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726778
(Z)-2-amino-3-[1-[7-(difluoromethoxy)-2'-methoxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176704360

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[11-(difluoromethoxy)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7,8,14-tetrahydro-5H-[1]benzoxecino[4,3-d]pyrimidin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The IUPAC name of (Z)-2-amino-3-[1-[11-(difluoromethoxy)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7,8,14-tetrahydro-5H-[1]benzoxecino[4,3-d]pyrimidin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 176703619) is (Z)-2-amino-3-[1-[11-(difluoromethoxy)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7,8,14-tetrahydro-5H-[1]benzoxecino[4,3-d]pyrimidin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-[1-[11-(difluoromethoxy)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7,8,14-tetrahydro-5H-[1]benzoxecino[4,3-d]pyrimidin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-[1-[11-(difluoromethoxy)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7,8,14-tetrahydro-5H-[1]benzoxecino[4,3-d]pyrimidin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is CN(C)C(=O)/C(N)=C/C1=NCCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COc2cc(OC(F)F)ccc2CCCC3)C1.
What is the InChIKey of (Z)-2-amino-3-[1-[11-(difluoromethoxy)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7,8,14-tetrahydro-5H-[1]benzoxecino[4,3-d]pyrimidin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is QABMCKTVAMJVQV-ADJBSDBQSA-N. The full InChI is InChI=1S/C34H44F3N7O4/c1-42(2)31(45)27(38)15-24-19-43(13-6-12-39-24)30-26-20-46-29-16-25(48-32(36)37)10-9-22(29)7-3-4-8-28(26)40-33(41-30)47-21-34-11-5-14-44(34)18-23(35)17-34/h9-10,15-16,23,32H,3-8,11-14,17-21,38H2,1-2H3/b27-15-/t23-,34+/m1/s1.
What are the key properties of (Z)-2-amino-3-[1-[11-(difluoromethoxy)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7,8,14-tetrahydro-5H-[1]benzoxecino[4,3-d]pyrimidin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
(Z)-2-amino-3-[1-[11-(difluoromethoxy)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7,8,14-tetrahydro-5H-[1]benzoxecino[4,3-d]pyrimidin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 671.77 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[1-[11-(difluoromethoxy)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7,8,14-tetrahydro-5H-[1]benzoxecino[4,3-d]pyrimidin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 176703619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).