11-[(4-aminoquinazolin-7-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one

C25H14FN5O3 — CID 58240647

IUPAC11-[(4-aminoquinazolin-7-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one
SMILESNc1ncnc2cc(Cn3c4cc(F)c5ccoc5c4c4c5cccnc5oc(=O)c43)ccc12
InChIInChI=1S/C25H14FN5O3/c26-16-9-18-20(22-13(16)5-7-33-22)19-15-2-1-6-28-24(15)34-25(32)21(19)31(18)10-12-3-4-14-17(8-12)29-11-30-23(14)27/h1-9,11H,10H2,(H2,27,29,30)
InChIKeyXVERQXXVHXSHOB-UHFFFAOYSA-N
MW451.42 g/mol
LogP4.75
Rot. Bonds2

About 11-[(4-aminoquinazolin-7-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one

11-[(4-aminoquinazolin-7-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one (PubChem CID 58240647) has the molecular formula C25H14FN5O3 and a molecular weight of 451.42 g/mol. Its IUPAC name is 11-[(4-aminoquinazolin-7-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one.

Molecular Properties

Compound Name11-[(4-aminoquinazolin-7-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one
PubChem CID58240647
Molecular FormulaC25H14FN5O3
Molecular Weight451.42 g/mol
Exact Mass451.11
IUPAC Name11-[(4-aminoquinazolin-7-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one
SMILESNc1ncnc2cc(Cn3c4cc(F)c5ccoc5c4c4c5cccnc5oc(=O)c43)ccc12
InChIInChI=1S/C25H14FN5O3/c26-16-9-18-20(22-13(16)5-7-33-22)19-15-2-1-6-28-24(15)34-25(32)21(19)31(18)10-12-3-4-14-17(8-12)29-11-30-23(14)27/h1-9,11H,10H2,(H2,27,29,30)
InChIKeyXVERQXXVHXSHOB-UHFFFAOYSA-N
XLogP4.75
TPSA112.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-[(4-aminoquinazolin-7-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(4-aminoquinazolin-7-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one?
The IUPAC name of 11-[(4-aminoquinazolin-7-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one (CID 58240647) is 11-[(4-aminoquinazolin-7-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one.
What is the SMILES notation for 11-[(4-aminoquinazolin-7-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one?
The canonical SMILES for 11-[(4-aminoquinazolin-7-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one is Nc1ncnc2cc(Cn3c4cc(F)c5ccoc5c4c4c5cccnc5oc(=O)c43)ccc12.
What is the InChIKey of 11-[(4-aminoquinazolin-7-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one?
The InChIKey is XVERQXXVHXSHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14FN5O3/c26-16-9-18-20(22-13(16)5-7-33-22)19-15-2-1-6-28-24(15)34-25(32)21(19)31(18)10-12-3-4-14-17(8-12)29-11-30-23(14)27/h1-9,11H,10H2,(H2,27,29,30).
What are the key properties of 11-[(4-aminoquinazolin-7-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one?
11-[(4-aminoquinazolin-7-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one has a molecular weight of 451.42 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-aminoquinazolin-7-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one is sourced from PubChem (CID 58240647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).