methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate

C26H32F2N6O4 — CID 66743843

IUPACmethyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C(F)(F)C/C=C/C[C@H](NC(=O)C1CCC(CN)CC1)c1ncc-2[nH]1
InChIInChI=1S/C26H32F2N6O4/c1-38-25(37)31-17-9-10-18-20(12-17)34-24(36)26(27,28)11-3-2-4-19(22-30-14-21(18)32-22)33-23(35)16-7-5-15(13-29)6-8-16/h2-3,9-10,12,14-16,19H,4-8,11,13,29H2,1H3,(H,30,32)(H,31,37)(H,33,35)(H,34,36)/b3-2+/t15?,16?,19-/m0/s1
InChIKeyJNCQHCIBALGANC-CAWZAGBRSA-N
MW530.58 g/mol
LogP4.10
Rot. Bonds4

About methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate

methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate (PubChem CID 66743843) has the molecular formula C26H32F2N6O4 and a molecular weight of 530.58 g/mol. Its IUPAC name is methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
PubChem CID66743843
Molecular FormulaC26H32F2N6O4
Molecular Weight530.58 g/mol
Exact Mass530.25
IUPAC Namemethyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C(F)(F)C/C=C/C[C@H](NC(=O)C1CCC(CN)CC1)c1ncc-2[nH]1
InChIInChI=1S/C26H32F2N6O4/c1-38-25(37)31-17-9-10-18-20(12-17)34-24(36)26(27,28)11-3-2-4-19(22-30-14-21(18)32-22)33-23(35)16-7-5-15(13-29)6-8-16/h2-3,9-10,12,14-16,19H,4-8,11,13,29H2,1H3,(H,30,32)(H,31,37)(H,33,35)(H,34,36)/b3-2+/t15?,16?,19-/m0/s1
InChIKeyJNCQHCIBALGANC-CAWZAGBRSA-N
XLogP4.10
TPSA151.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate (CID 66743843) is methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)C(F)(F)C/C=C/C[C@H](NC(=O)C1CCC(CN)CC1)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?
The InChIKey is JNCQHCIBALGANC-CAWZAGBRSA-N. The full InChI is InChI=1S/C26H32F2N6O4/c1-38-25(37)31-17-9-10-18-20(12-17)34-24(36)26(27,28)11-3-2-4-19(22-30-14-21(18)32-22)33-23(35)16-7-5-15(13-29)6-8-16/h2-3,9-10,12,14-16,19H,4-8,11,13,29H2,1H3,(H,30,32)(H,31,37)(H,33,35)(H,34,36)/b3-2+/t15?,16?,19-/m0/s1.
What are the key properties of methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?
methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate has a molecular weight of 530.58 g/mol, XLogP of 4.10, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate is sourced from PubChem (CID 66743843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).