15-amino-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-13-methyl-2,5,6,10,16-pentazatricyclo[10.4.0.04,8]hexadeca-1(12),4(8),6,13,15-pentaene-3,9-dione

C22H17ClFN7O2 — CID 134178755

IUPAC15-amino-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-13-methyl-2,5,6,10,16-pentazatricyclo[10.4.0.04,8]hexadeca-1(12),4(8),6,13,15-pentaene-3,9-dione
SMILESCc1cc(N)nc2c1CNC(=O)c1cnn(Cc3cc(F)c4ncc(Cl)cc4c3)c1C(=O)N2
InChIInChI=1S/C22H17ClFN7O2/c1-10-2-17(25)29-20-14(10)7-27-21(32)15-8-28-31(19(15)22(33)30-20)9-11-3-12-5-13(23)6-26-18(12)16(24)4-11/h2-6,8H,7,9H2,1H3,(H,27,32)(H3,25,29,30,33)
InChIKeyYFJPLWKRMIRRJF-UHFFFAOYSA-N
MW465.88 g/mol
LogP3.05
Rot. Bonds2

About 15-amino-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-13-methyl-2,5,6,10,16-pentazatricyclo[10.4.0.04,8]hexadeca-1(12),4(8),6,13,15-pentaene-3,9-dione

15-amino-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-13-methyl-2,5,6,10,16-pentazatricyclo[10.4.0.04,8]hexadeca-1(12),4(8),6,13,15-pentaene-3,9-dione (PubChem CID 134178755) has the molecular formula C22H17ClFN7O2 and a molecular weight of 465.88 g/mol. Its IUPAC name is 15-amino-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-13-methyl-2,5,6,10,16-pentazatricyclo[10.4.0.04,8]hexadeca-1(12),4(8),6,13,15-pentaene-3,9-dione.

Molecular Properties

Compound Name15-amino-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-13-methyl-2,5,6,10,16-pentazatricyclo[10.4.0.04,8]hexadeca-1(12),4(8),6,13,15-pentaene-3,9-dione
PubChem CID134178755
Molecular FormulaC22H17ClFN7O2
Molecular Weight465.88 g/mol
Exact Mass465.11
IUPAC Name15-amino-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-13-methyl-2,5,6,10,16-pentazatricyclo[10.4.0.04,8]hexadeca-1(12),4(8),6,13,15-pentaene-3,9-dione
SMILESCc1cc(N)nc2c1CNC(=O)c1cnn(Cc3cc(F)c4ncc(Cl)cc4c3)c1C(=O)N2
InChIInChI=1S/C22H17ClFN7O2/c1-10-2-17(25)29-20-14(10)7-27-21(32)15-8-28-31(19(15)22(33)30-20)9-11-3-12-5-13(23)6-26-18(12)16(24)4-11/h2-6,8H,7,9H2,1H3,(H,27,32)(H3,25,29,30,33)
InChIKeyYFJPLWKRMIRRJF-UHFFFAOYSA-N
XLogP3.05
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.88
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 15-amino-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-13-methyl-2,5,6,10,16-pentazatricyclo[10.4.0.04,8]hexadeca-1(12),4(8),6,13,15-pentaene-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-amino-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-13-methyl-2,5,6,10,16-pentazatricyclo[10.4.0.04,8]hexadeca-1(12),4(8),6,13,15-pentaene-3,9-dione?
The IUPAC name of 15-amino-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-13-methyl-2,5,6,10,16-pentazatricyclo[10.4.0.04,8]hexadeca-1(12),4(8),6,13,15-pentaene-3,9-dione (CID 134178755) is 15-amino-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-13-methyl-2,5,6,10,16-pentazatricyclo[10.4.0.04,8]hexadeca-1(12),4(8),6,13,15-pentaene-3,9-dione.
What is the SMILES notation for 15-amino-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-13-methyl-2,5,6,10,16-pentazatricyclo[10.4.0.04,8]hexadeca-1(12),4(8),6,13,15-pentaene-3,9-dione?
The canonical SMILES for 15-amino-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-13-methyl-2,5,6,10,16-pentazatricyclo[10.4.0.04,8]hexadeca-1(12),4(8),6,13,15-pentaene-3,9-dione is Cc1cc(N)nc2c1CNC(=O)c1cnn(Cc3cc(F)c4ncc(Cl)cc4c3)c1C(=O)N2.
What is the InChIKey of 15-amino-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-13-methyl-2,5,6,10,16-pentazatricyclo[10.4.0.04,8]hexadeca-1(12),4(8),6,13,15-pentaene-3,9-dione?
The InChIKey is YFJPLWKRMIRRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN7O2/c1-10-2-17(25)29-20-14(10)7-27-21(32)15-8-28-31(19(15)22(33)30-20)9-11-3-12-5-13(23)6-26-18(12)16(24)4-11/h2-6,8H,7,9H2,1H3,(H,27,32)(H3,25,29,30,33).
What are the key properties of 15-amino-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-13-methyl-2,5,6,10,16-pentazatricyclo[10.4.0.04,8]hexadeca-1(12),4(8),6,13,15-pentaene-3,9-dione?
15-amino-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-13-methyl-2,5,6,10,16-pentazatricyclo[10.4.0.04,8]hexadeca-1(12),4(8),6,13,15-pentaene-3,9-dione has a molecular weight of 465.88 g/mol, XLogP of 3.05, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-amino-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-13-methyl-2,5,6,10,16-pentazatricyclo[10.4.0.04,8]hexadeca-1(12),4(8),6,13,15-pentaene-3,9-dione is sourced from PubChem (CID 134178755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).