methyl N-(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

C18H20ClN5O3 — CID 66743658

IUPACmethyl N-(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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCC=CCC(N)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C18H20ClN5O3/c1-27-18(26)21-10-7-8-11-13(9-10)22-14(25)6-4-2-3-5-12(20)17-23-15(11)16(19)24-17/h2-3,7-9,12H,4-6,20H2,1H3,(H,21,26)(H,22,25)(H,23,24)
InChIKeyODMWEIWPROHYBW-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.59
Rot. Bonds1

About methyl N-(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

methyl N-(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 66743658) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is methyl N-(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 Namemethyl N-(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 CID66743658
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Namemethyl N-(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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCC=CCC(N)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C18H20ClN5O3/c1-27-18(26)21-10-7-8-11-13(9-10)22-14(25)6-4-2-3-5-12(20)17-23-15(11)16(19)24-17/h2-3,7-9,12H,4-6,20H2,1H3,(H,21,26)(H,22,25)(H,23,24)
InChIKeyODMWEIWPROHYBW-UHFFFAOYSA-N
XLogP3.59
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-(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 methyl N-(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 methyl N-(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 66743658) is methyl N-(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 methyl N-(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 methyl N-(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 COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CCC(N)c1nc-2c(Cl)[nH]1.
What is the InChIKey of methyl N-(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 ODMWEIWPROHYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-27-18(26)21-10-7-8-11-13(9-10)22-14(25)6-4-2-3-5-12(20)17-23-15(11)16(19)24-17/h2-3,7-9,12H,4-6,20H2,1H3,(H,21,26)(H,22,25)(H,23,24).
What are the key properties of methyl N-(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?
methyl N-(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 389.84 g/mol, XLogP of 3.59, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(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 66743658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).