(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

C27H30F2N6O2 — CID 139354765

IUPAC(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
SMILESCOc1nccc2c3ncc(/C(=C(\C)N)N(C)N)cc3n(C(c3ccc(F)cc3F)C3CCOCC3)c12
InChIInChI=1S/C27H30F2N6O2/c1-15(30)24(34(2)31)17-12-22-23(33-14-17)20-6-9-32-27(36-3)26(20)35(22)25(16-7-10-37-11-8-16)19-5-4-18(28)13-21(19)29/h4-6,9,12-14,16,25H,7-8,10-11,30-31H2,1-3H3/b24-15-
InChIKeyQOKRCIIMFAYJDY-IWIPYMOSSA-N
MW508.57 g/mol
LogP4.34
Rot. Bonds6

About (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

(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 (PubChem CID 139354765) has the molecular formula C27H30F2N6O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139354765
Molecular FormulaC27H30F2N6O2
Molecular Weight508.57 g/mol
Exact Mass508.24
IUPAC Name(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
SMILESCOc1nccc2c3ncc(/C(=C(\C)N)N(C)N)cc3n(C(c3ccc(F)cc3F)C3CCOCC3)c12
InChIInChI=1S/C27H30F2N6O2/c1-15(30)24(34(2)31)17-12-22-23(33-14-17)20-6-9-32-27(36-3)26(20)35(22)25(16-7-10-37-11-8-16)19-5-4-18(28)13-21(19)29/h4-6,9,12-14,16,25H,7-8,10-11,30-31H2,1-3H3/b24-15-
InChIKeyQOKRCIIMFAYJDY-IWIPYMOSSA-N
XLogP4.34
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.34
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-[(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1nccc2c3ncc(/C(=C(\C)N)N(C)N)cc3n(C(c3ccc(F)cc3F)C3CCOCC3)c12.
What is the InChIKey of (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?
The InChIKey is QOKRCIIMFAYJDY-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H30F2N6O2/c1-15(30)24(34(2)31)17-12-22-23(33-14-17)20-6-9-32-27(36-3)26(20)35(22)25(16-7-10-37-11-8-16)19-5-4-18(28)13-21(19)29/h4-6,9,12-14,16,25H,7-8,10-11,30-31H2,1-3H3/b24-15-.
What are the key properties of (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?
(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 has a molecular weight of 508.57 g/mol, XLogP of 4.34, 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-[(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 is sourced from PubChem (CID 139354765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).