ethyl N-[(12E,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate

C19H22ClN5O3 — CID 66745004

IUPACethyl N-[(12E,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C19H22ClN5O3/c1-2-28-19(27)22-11-8-9-12-14(10-11)23-15(26)7-5-3-4-6-13(21)18-24-16(12)17(20)25-18/h3-4,8-10,13H,2,5-7,21H2,1H3,(H,22,27)(H,23,26)(H,24,25)/b4-3+/t13-/m0/s1
InChIKeyMDVQAEMSFXCECH-OOPCZODUSA-N
MW403.87 g/mol
LogP3.98
Rot. Bonds2

About ethyl N-[(12E,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate

ethyl N-[(12E,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate (PubChem CID 66745004) has the molecular formula C19H22ClN5O3 and a molecular weight of 403.87 g/mol. Its IUPAC name is ethyl N-[(12E,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(12E,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
PubChem CID66745004
Molecular FormulaC19H22ClN5O3
Molecular Weight403.87 g/mol
Exact Mass403.14
IUPAC Nameethyl N-[(12E,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C19H22ClN5O3/c1-2-28-19(27)22-11-8-9-12-14(10-11)23-15(26)7-5-3-4-6-13(21)18-24-16(12)17(20)25-18/h3-4,8-10,13H,2,5-7,21H2,1H3,(H,22,27)(H,23,26)(H,24,25)/b4-3+/t13-/m0/s1
InChIKeyMDVQAEMSFXCECH-OOPCZODUSA-N
XLogP3.98
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(12E,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The IUPAC name of ethyl N-[(12E,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate (CID 66745004) is ethyl N-[(12E,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate.
What is the SMILES notation for ethyl N-[(12E,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The canonical SMILES for ethyl N-[(12E,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N)c1nc-2c(Cl)[nH]1.
What is the InChIKey of ethyl N-[(12E,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The InChIKey is MDVQAEMSFXCECH-OOPCZODUSA-N. The full InChI is InChI=1S/C19H22ClN5O3/c1-2-28-19(27)22-11-8-9-12-14(10-11)23-15(26)7-5-3-4-6-13(21)18-24-16(12)17(20)25-18/h3-4,8-10,13H,2,5-7,21H2,1H3,(H,22,27)(H,23,26)(H,24,25)/b4-3+/t13-/m0/s1.
What are the key properties of ethyl N-[(12E,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
ethyl N-[(12E,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate has a molecular weight of 403.87 g/mol, XLogP of 3.98, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(12E,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate is sourced from PubChem (CID 66745004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).