1-[amino(methyl)amino]-1-[8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine

C27H31F2N6O2+ — CID 149324852

IUPAC1-[amino(methyl)amino]-1-[8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
SMILESCOc1[nH+]ccc2c3ncc(C(=C(C)N)N(C)N)cc3n(C(c3cccc(F)c3F)C3CCOCC3)c12
InChIInChI=1S/C27H30F2N6O2/c1-15(30)24(34(2)31)17-13-21-23(33-14-17)19-7-10-32-27(36-3)26(19)35(21)25(16-8-11-37-12-9-16)18-5-4-6-20(28)22(18)29/h4-7,10,13-14,16,25H,8-9,11-12,30-31H2,1-3H3/p+1
InChIKeyYBDZDLCBJGRNNM-UHFFFAOYSA-O
MW509.58 g/mol
LogP3.76
Rot. Bonds6

About 1-[amino(methyl)amino]-1-[8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine

1-[amino(methyl)amino]-1-[8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine (PubChem CID 149324852) has the molecular formula C27H31F2N6O2+ and a molecular weight of 509.58 g/mol. Its IUPAC name is 1-[amino(methyl)amino]-1-[8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine.

Molecular Properties

Compound Name1-[amino(methyl)amino]-1-[8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
PubChem CID149324852
Molecular FormulaC27H31F2N6O2+
Molecular Weight509.58 g/mol
Exact Mass509.25
IUPAC Name1-[amino(methyl)amino]-1-[8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
SMILESCOc1[nH+]ccc2c3ncc(C(=C(C)N)N(C)N)cc3n(C(c3cccc(F)c3F)C3CCOCC3)c12
InChIInChI=1S/C27H30F2N6O2/c1-15(30)24(34(2)31)17-13-21-23(33-14-17)19-7-10-32-27(36-3)26(19)35(21)25(16-8-11-37-12-9-16)18-5-4-6-20(28)22(18)29/h4-7,10,13-14,16,25H,8-9,11-12,30-31H2,1-3H3/p+1
InChIKeyYBDZDLCBJGRNNM-UHFFFAOYSA-O
XLogP3.76
TPSA105.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[amino(methyl)amino]-1-[8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine with MolForge

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Related Compounds

(Z)-1-[amino(methyl)amino]-1-[8-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
CID 139354765
(Z)-1-[amino(methyl)amino]-1-[8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
CID 139354699
(Z)-1-[amino(methyl)amino]-1-[10-[2-(dimethylamino)ethoxy]-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
CID 139354788
2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[(3-methoxy-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 144877585
(Z)-1-[amino(methyl)amino]-1-[10-(4-methylpiperazin-1-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
CID 139354695
(E)-2-[11-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1-methoxy-N'-methylethene-1,2-diamine
CID 139354725
2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-bromoethenyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 144877554
(Z)-1-[amino(methyl)amino]-1-[11-(4-methylsulfonylpiperidin-1-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
CID 145187631
(Z)-1-[amino(methyl)amino]-1-[8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
CID 155183156
(Z)-1-[amino(methyl)amino]-1-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
CID 145187617
2-[3-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-[1-(3-fluorophenyl)-2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 155183223
(Z)-1-[amino(methyl)amino]-1-[11-morpholin-4-yl-8-(oxan-4-ylmethyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine;benzene
CID 145187623

Frequently Asked Questions

What is the IUPAC name of 1-[amino(methyl)amino]-1-[8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine?
The IUPAC name of 1-[amino(methyl)amino]-1-[8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine (CID 149324852) is 1-[amino(methyl)amino]-1-[8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine.
What is the SMILES notation for 1-[amino(methyl)amino]-1-[8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine?
The canonical SMILES for 1-[amino(methyl)amino]-1-[8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine is COc1[nH+]ccc2c3ncc(C(=C(C)N)N(C)N)cc3n(C(c3cccc(F)c3F)C3CCOCC3)c12.
What is the InChIKey of 1-[amino(methyl)amino]-1-[8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine?
The InChIKey is YBDZDLCBJGRNNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30F2N6O2/c1-15(30)24(34(2)31)17-13-21-23(33-14-17)19-7-10-32-27(36-3)26(19)35(21)25(16-8-11-37-12-9-16)18-5-4-6-20(28)22(18)29/h4-7,10,13-14,16,25H,8-9,11-12,30-31H2,1-3H3/p+1.
What are the key properties of 1-[amino(methyl)amino]-1-[8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine?
1-[amino(methyl)amino]-1-[8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine has a molecular weight of 509.58 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino(methyl)amino]-1-[8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine is sourced from PubChem (CID 149324852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).