methyl N-[(14S)-14-amino-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

C17H20FN5O3 — CID 66743992

IUPACmethyl N-[(14S)-14-amino-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](N)c1nc-2c(F)[nH]1
InChIInChI=1S/C17H20FN5O3/c1-26-17(25)20-9-6-7-10-12(8-9)21-13(24)5-3-2-4-11(19)16-22-14(10)15(18)23-16/h6-8,11H,2-5,19H2,1H3,(H,20,25)(H,21,24)(H,22,23)/t11-/m0/s1
InChIKeyQMYULYWINZBWJG-NSHDSACASA-N
MW361.38 g/mol
LogP2.91
Rot. Bonds1

About methyl N-[(14S)-14-amino-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

methyl N-[(14S)-14-amino-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (PubChem CID 66743992) has the molecular formula C17H20FN5O3 and a molecular weight of 361.38 g/mol. Its IUPAC name is methyl N-[(14S)-14-amino-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(14S)-14-amino-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
PubChem CID66743992
Molecular FormulaC17H20FN5O3
Molecular Weight361.38 g/mol
Exact Mass361.16
IUPAC Namemethyl N-[(14S)-14-amino-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](N)c1nc-2c(F)[nH]1
InChIInChI=1S/C17H20FN5O3/c1-26-17(25)20-9-6-7-10-12(8-9)21-13(24)5-3-2-4-11(19)16-22-14(10)15(18)23-16/h6-8,11H,2-5,19H2,1H3,(H,20,25)(H,21,24)(H,22,23)/t11-/m0/s1
InChIKeyQMYULYWINZBWJG-NSHDSACASA-N
XLogP2.91
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze methyl N-[(14S)-14-amino-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(14S)-14-amino-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(14S)-14-amino-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (CID 66743992) is methyl N-[(14S)-14-amino-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(14S)-14-amino-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(14S)-14-amino-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](N)c1nc-2c(F)[nH]1.
What is the InChIKey of methyl N-[(14S)-14-amino-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The InChIKey is QMYULYWINZBWJG-NSHDSACASA-N. The full InChI is InChI=1S/C17H20FN5O3/c1-26-17(25)20-9-6-7-10-12(8-9)21-13(24)5-3-2-4-11(19)16-22-14(10)15(18)23-16/h6-8,11H,2-5,19H2,1H3,(H,20,25)(H,21,24)(H,22,23)/t11-/m0/s1.
What are the key properties of methyl N-[(14S)-14-amino-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
methyl N-[(14S)-14-amino-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate has a molecular weight of 361.38 g/mol, XLogP of 2.91, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14S)-14-amino-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is sourced from PubChem (CID 66743992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).