(3E)-3-chloro-3-[4-[5-(difluoromethyl)-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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide

C34H42ClF3N7O3+ — CID 176704174

IUPAC(3E)-3-chloro-3-[4-[5-(difluoromethyl)-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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
SMILES[H]/N=C(C(=O)N(C)C)/C(Cl)=C1/CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCc4ccc(C(F)F)cc42)C3)CCC[NH2+]1
InChIInChI=1S/C34H41ClF3N7O3/c1-43(2)31(46)28(39)27(35)26-17-44(11-4-10-40-26)30-23-18-48-34(9-7-20-5-6-21(29(37)38)13-24(20)34)15-25(23)41-32(42-30)47-19-33-8-3-12-45(33)16-22(36)14-33/h5-6,13,22,29,39-40H,3-4,7-12,14-19H2,1-2H3/p+1/b27-26+,39-28-/t22-,33+,34?/m1/s1
InChIKeyCIQDIEUKMXBWET-DOULPWHVSA-O
MW689.20 g/mol
LogP3.62
Rot. Bonds7

About (3E)-3-chloro-3-[4-[5-(difluoromethyl)-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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide

(3E)-3-chloro-3-[4-[5-(difluoromethyl)-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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide (PubChem CID 176704174) has the molecular formula C34H42ClF3N7O3+ and a molecular weight of 689.20 g/mol. Its IUPAC name is (3E)-3-chloro-3-[4-[5-(difluoromethyl)-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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(3E)-3-chloro-3-[4-[5-(difluoromethyl)-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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
PubChem CID176704174
Molecular FormulaC34H42ClF3N7O3+
Molecular Weight689.20 g/mol
Exact Mass688.30
IUPAC Name(3E)-3-chloro-3-[4-[5-(difluoromethyl)-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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
SMILES[H]/N=C(C(=O)N(C)C)/C(Cl)=C1/CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCc4ccc(C(F)F)cc42)C3)CCC[NH2+]1
InChIInChI=1S/C34H41ClF3N7O3/c1-43(2)31(46)28(39)27(35)26-17-44(11-4-10-40-26)30-23-18-48-34(9-7-20-5-6-21(29(37)38)13-24(20)34)15-25(23)41-32(42-30)47-19-33-8-3-12-45(33)16-22(36)14-33/h5-6,13,22,29,39-40H,3-4,7-12,14-19H2,1-2H3/p+1/b27-26+,39-28-/t22-,33+,34?/m1/s1
InChIKeyCIQDIEUKMXBWET-DOULPWHVSA-O
XLogP3.62
TPSA111.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.20
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-chloro-3-[4-[5-(difluoromethyl)-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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?
The IUPAC name of (3E)-3-chloro-3-[4-[5-(difluoromethyl)-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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide (CID 176704174) is (3E)-3-chloro-3-[4-[5-(difluoromethyl)-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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide.
What is the SMILES notation for (3E)-3-chloro-3-[4-[5-(difluoromethyl)-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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?
The canonical SMILES for (3E)-3-chloro-3-[4-[5-(difluoromethyl)-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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide is [H]/N=C(C(=O)N(C)C)/C(Cl)=C1/CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCc4ccc(C(F)F)cc42)C3)CCC[NH2+]1.
What is the InChIKey of (3E)-3-chloro-3-[4-[5-(difluoromethyl)-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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?
The InChIKey is CIQDIEUKMXBWET-DOULPWHVSA-O. The full InChI is InChI=1S/C34H41ClF3N7O3/c1-43(2)31(46)28(39)27(35)26-17-44(11-4-10-40-26)30-23-18-48-34(9-7-20-5-6-21(29(37)38)13-24(20)34)15-25(23)41-32(42-30)47-19-33-8-3-12-45(33)16-22(36)14-33/h5-6,13,22,29,39-40H,3-4,7-12,14-19H2,1-2H3/p+1/b27-26+,39-28-/t22-,33+,34?/m1/s1.
What are the key properties of (3E)-3-chloro-3-[4-[5-(difluoromethyl)-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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?
(3E)-3-chloro-3-[4-[5-(difluoromethyl)-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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide has a molecular weight of 689.20 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-chloro-3-[4-[5-(difluoromethyl)-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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide is sourced from PubChem (CID 176704174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).