1-[(15E)-18-fluoro-6,15-dimethyl-13-[(Z)-prop-1-enyl]-6,9,12,14-tetrazatricyclo[15.3.1.04,9]henicosa-1(21),12,15,17,19-pentaen-16-yl]-N-methylmethanimine

C24H34FN5 — CID 145043988

IUPAC1-[(15E)-18-fluoro-6,15-dimethyl-13-[(Z)-prop-1-enyl]-6,9,12,14-tetrazatricyclo[15.3.1.04,9]henicosa-1(21),12,15,17,19-pentaen-16-yl]-N-methylmethanimine
SMILESC/C=C\C1=N/CCN2CCN(C)CC2CCc2ccc(F)c(c2)C(/C=N/C)=C(/C)N1
InChIInChI=1S/C24H34FN5/c1-5-6-24-27-11-12-30-14-13-29(4)17-20(30)9-7-19-8-10-23(25)21(15-19)22(16-26-3)18(2)28-24/h5-6,8,10,15-16,20H,7,9,11-14,17H2,1-4H3,(H,27,28)/b6-5-,22-18-,26-16+
InChIKeyGHZRTZQRBQHNHD-NXCNZIMZSA-N
MW411.57 g/mol
LogP3.38
Rot. Bonds2

About 1-[(15E)-18-fluoro-6,15-dimethyl-13-[(Z)-prop-1-enyl]-6,9,12,14-tetrazatricyclo[15.3.1.04,9]henicosa-1(21),12,15,17,19-pentaen-16-yl]-N-methylmethanimine

1-[(15E)-18-fluoro-6,15-dimethyl-13-[(Z)-prop-1-enyl]-6,9,12,14-tetrazatricyclo[15.3.1.04,9]henicosa-1(21),12,15,17,19-pentaen-16-yl]-N-methylmethanimine (PubChem CID 145043988) has the molecular formula C24H34FN5 and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-[(15E)-18-fluoro-6,15-dimethyl-13-[(Z)-prop-1-enyl]-6,9,12,14-tetrazatricyclo[15.3.1.04,9]henicosa-1(21),12,15,17,19-pentaen-16-yl]-N-methylmethanimine.

Molecular Properties

Compound Name1-[(15E)-18-fluoro-6,15-dimethyl-13-[(Z)-prop-1-enyl]-6,9,12,14-tetrazatricyclo[15.3.1.04,9]henicosa-1(21),12,15,17,19-pentaen-16-yl]-N-methylmethanimine
PubChem CID145043988
Molecular FormulaC24H34FN5
Molecular Weight411.57 g/mol
Exact Mass411.28
IUPAC Name1-[(15E)-18-fluoro-6,15-dimethyl-13-[(Z)-prop-1-enyl]-6,9,12,14-tetrazatricyclo[15.3.1.04,9]henicosa-1(21),12,15,17,19-pentaen-16-yl]-N-methylmethanimine
SMILESC/C=C\C1=N/CCN2CCN(C)CC2CCc2ccc(F)c(c2)C(/C=N/C)=C(/C)N1
InChIInChI=1S/C24H34FN5/c1-5-6-24-27-11-12-30-14-13-29(4)17-20(30)9-7-19-8-10-23(25)21(15-19)22(16-26-3)18(2)28-24/h5-6,8,10,15-16,20H,7,9,11-14,17H2,1-4H3,(H,27,28)/b6-5-,22-18-,26-16+
InChIKeyGHZRTZQRBQHNHD-NXCNZIMZSA-N
XLogP3.38
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(15E)-18-fluoro-6,15-dimethyl-13-[(Z)-prop-1-enyl]-6,9,12,14-tetrazatricyclo[15.3.1.04,9]henicosa-1(21),12,15,17,19-pentaen-16-yl]-N-methylmethanimine?
The IUPAC name of 1-[(15E)-18-fluoro-6,15-dimethyl-13-[(Z)-prop-1-enyl]-6,9,12,14-tetrazatricyclo[15.3.1.04,9]henicosa-1(21),12,15,17,19-pentaen-16-yl]-N-methylmethanimine (CID 145043988) is 1-[(15E)-18-fluoro-6,15-dimethyl-13-[(Z)-prop-1-enyl]-6,9,12,14-tetrazatricyclo[15.3.1.04,9]henicosa-1(21),12,15,17,19-pentaen-16-yl]-N-methylmethanimine.
What is the SMILES notation for 1-[(15E)-18-fluoro-6,15-dimethyl-13-[(Z)-prop-1-enyl]-6,9,12,14-tetrazatricyclo[15.3.1.04,9]henicosa-1(21),12,15,17,19-pentaen-16-yl]-N-methylmethanimine?
The canonical SMILES for 1-[(15E)-18-fluoro-6,15-dimethyl-13-[(Z)-prop-1-enyl]-6,9,12,14-tetrazatricyclo[15.3.1.04,9]henicosa-1(21),12,15,17,19-pentaen-16-yl]-N-methylmethanimine is C/C=C\C1=N/CCN2CCN(C)CC2CCc2ccc(F)c(c2)C(/C=N/C)=C(/C)N1.
What is the InChIKey of 1-[(15E)-18-fluoro-6,15-dimethyl-13-[(Z)-prop-1-enyl]-6,9,12,14-tetrazatricyclo[15.3.1.04,9]henicosa-1(21),12,15,17,19-pentaen-16-yl]-N-methylmethanimine?
The InChIKey is GHZRTZQRBQHNHD-NXCNZIMZSA-N. The full InChI is InChI=1S/C24H34FN5/c1-5-6-24-27-11-12-30-14-13-29(4)17-20(30)9-7-19-8-10-23(25)21(15-19)22(16-26-3)18(2)28-24/h5-6,8,10,15-16,20H,7,9,11-14,17H2,1-4H3,(H,27,28)/b6-5-,22-18-,26-16+.
What are the key properties of 1-[(15E)-18-fluoro-6,15-dimethyl-13-[(Z)-prop-1-enyl]-6,9,12,14-tetrazatricyclo[15.3.1.04,9]henicosa-1(21),12,15,17,19-pentaen-16-yl]-N-methylmethanimine?
1-[(15E)-18-fluoro-6,15-dimethyl-13-[(Z)-prop-1-enyl]-6,9,12,14-tetrazatricyclo[15.3.1.04,9]henicosa-1(21),12,15,17,19-pentaen-16-yl]-N-methylmethanimine has a molecular weight of 411.57 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(15E)-18-fluoro-6,15-dimethyl-13-[(Z)-prop-1-enyl]-6,9,12,14-tetrazatricyclo[15.3.1.04,9]henicosa-1(21),12,15,17,19-pentaen-16-yl]-N-methylmethanimine is sourced from PubChem (CID 145043988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).