methyl N-[(11E,15S)-15-amino-9-(trifluoromethyl)-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,11,16,18-heptaen-5-yl]carbamate

C21H23F3N4O2 — CID 155029145

IUPACmethyl N-[(11E,15S)-15-amino-9-(trifluoromethyl)-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,11,16,18-heptaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(C(F)(F)F)C/C=C\CC[C@H](N)c1cc-2ccn1
InChIInChI=1S/C21H23F3N4O2/c1-30-20(29)27-14-7-8-15-13-9-10-26-18(11-13)16(25)5-3-2-4-6-19(21(22,23)24)28-17(15)12-14/h2,4,7-12,16,19,28H,3,5-6,25H2,1H3,(H,27,29)/b4-2-/t16-,19?/m0/s1
InChIKeyTUUPTCITIIVRKM-HLFHSTAXSA-N
MW420.44 g/mol
LogP5.01
Rot. Bonds1

About methyl N-[(11E,15S)-15-amino-9-(trifluoromethyl)-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,11,16,18-heptaen-5-yl]carbamate

methyl N-[(11E,15S)-15-amino-9-(trifluoromethyl)-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,11,16,18-heptaen-5-yl]carbamate (PubChem CID 155029145) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is methyl N-[(11E,15S)-15-amino-9-(trifluoromethyl)-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,11,16,18-heptaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(11E,15S)-15-amino-9-(trifluoromethyl)-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,11,16,18-heptaen-5-yl]carbamate
PubChem CID155029145
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Namemethyl N-[(11E,15S)-15-amino-9-(trifluoromethyl)-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,11,16,18-heptaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(C(F)(F)F)C/C=C\CC[C@H](N)c1cc-2ccn1
InChIInChI=1S/C21H23F3N4O2/c1-30-20(29)27-14-7-8-15-13-9-10-26-18(11-13)16(25)5-3-2-4-6-19(21(22,23)24)28-17(15)12-14/h2,4,7-12,16,19,28H,3,5-6,25H2,1H3,(H,27,29)/b4-2-/t16-,19?/m0/s1
InChIKeyTUUPTCITIIVRKM-HLFHSTAXSA-N
XLogP5.01
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.44
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[(11E,15S)-15-amino-9-(trifluoromethyl)-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,11,16,18-heptaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(11E,15S)-15-amino-9-(trifluoromethyl)-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,11,16,18-heptaen-5-yl]carbamate?
The IUPAC name of methyl N-[(11E,15S)-15-amino-9-(trifluoromethyl)-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,11,16,18-heptaen-5-yl]carbamate (CID 155029145) is methyl N-[(11E,15S)-15-amino-9-(trifluoromethyl)-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,11,16,18-heptaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(11E,15S)-15-amino-9-(trifluoromethyl)-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,11,16,18-heptaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(11E,15S)-15-amino-9-(trifluoromethyl)-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,11,16,18-heptaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(C(F)(F)F)C/C=C\CC[C@H](N)c1cc-2ccn1.
What is the InChIKey of methyl N-[(11E,15S)-15-amino-9-(trifluoromethyl)-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,11,16,18-heptaen-5-yl]carbamate?
The InChIKey is TUUPTCITIIVRKM-HLFHSTAXSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-30-20(29)27-14-7-8-15-13-9-10-26-18(11-13)16(25)5-3-2-4-6-19(21(22,23)24)28-17(15)12-14/h2,4,7-12,16,19,28H,3,5-6,25H2,1H3,(H,27,29)/b4-2-/t16-,19?/m0/s1.
What are the key properties of methyl N-[(11E,15S)-15-amino-9-(trifluoromethyl)-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,11,16,18-heptaen-5-yl]carbamate?
methyl N-[(11E,15S)-15-amino-9-(trifluoromethyl)-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,11,16,18-heptaen-5-yl]carbamate has a molecular weight of 420.44 g/mol, XLogP of 5.01, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(11E,15S)-15-amino-9-(trifluoromethyl)-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,11,16,18-heptaen-5-yl]carbamate is sourced from PubChem (CID 155029145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).