(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

C27H31FN6O2 — CID 139354699

IUPAC(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
SMILESCOc1nccc2c3ncc(/C(=C(\C)N)N(C)N)cc3n(C(c3cccc(F)c3)C3CCOCC3)c12
InChIInChI=1S/C27H31FN6O2/c1-16(29)24(33(2)30)19-14-22-23(32-15-19)21-7-10-31-27(35-3)26(21)34(22)25(17-8-11-36-12-9-17)18-5-4-6-20(28)13-18/h4-7,10,13-15,17,25H,8-9,11-12,29-30H2,1-3H3/b24-16-
InChIKeyXFBNXLQIODECEL-JLPGSUDCSA-N
MW490.58 g/mol
LogP4.20
Rot. Bonds6

About (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

(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 (PubChem CID 139354699) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139354699
Molecular FormulaC27H31FN6O2
Molecular Weight490.58 g/mol
Exact Mass490.25
IUPAC Name(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
SMILESCOc1nccc2c3ncc(/C(=C(\C)N)N(C)N)cc3n(C(c3cccc(F)c3)C3CCOCC3)c12
InChIInChI=1S/C27H31FN6O2/c1-16(29)24(33(2)30)19-14-22-23(32-15-19)21-7-10-31-27(35-3)26(21)34(22)25(17-8-11-36-12-9-17)18-5-4-6-20(28)13-18/h4-7,10,13-15,17,25H,8-9,11-12,29-30H2,1-3H3/b24-16-
InChIKeyXFBNXLQIODECEL-JLPGSUDCSA-N
XLogP4.20
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 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-[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
(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
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
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-[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
(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
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
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
7-chloro-6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 118196689
(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-[5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-13-methoxy-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-yl]propan-2-ol
CID 139354803

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1nccc2c3ncc(/C(=C(\C)N)N(C)N)cc3n(C(c3cccc(F)c3)C3CCOCC3)c12.
What is the InChIKey of (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?
The InChIKey is XFBNXLQIODECEL-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-16(29)24(33(2)30)19-14-22-23(32-15-19)21-7-10-31-27(35-3)26(21)34(22)25(17-8-11-36-12-9-17)18-5-4-6-20(28)13-18/h4-7,10,13-15,17,25H,8-9,11-12,29-30H2,1-3H3/b24-16-.
What are the key properties of (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?
(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 has a molecular weight of 490.58 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139354699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).