17-(pyridin-2-ylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one

C23H14N4O — CID 72708750

IUPAC17-(pyridin-2-ylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
SMILESO=c1c2cccc3c(Nc4ccccn4)ccc(c32)c2nc3ccccc3n12
InChIInChI=1S/C23H14N4O/c28-23-16-7-5-6-14-17(25-20-10-3-4-13-24-20)12-11-15(21(14)16)22-26-18-8-1-2-9-19(18)27(22)23/h1-13H,(H,24,25)
InChIKeyRDXUAMGWSPKDNF-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.73
Rot. Bonds2

About 17-(pyridin-2-ylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one

17-(pyridin-2-ylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one (PubChem CID 72708750) has the molecular formula C23H14N4O and a molecular weight of 362.39 g/mol. Its IUPAC name is 17-(pyridin-2-ylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one.

Molecular Properties

Compound Name17-(pyridin-2-ylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
PubChem CID72708750
Molecular FormulaC23H14N4O
Molecular Weight362.39 g/mol
Exact Mass362.12
IUPAC Name17-(pyridin-2-ylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
SMILESO=c1c2cccc3c(Nc4ccccn4)ccc(c32)c2nc3ccccc3n12
InChIInChI=1S/C23H14N4O/c28-23-16-7-5-6-14-17(25-20-10-3-4-13-24-20)12-11-15(21(14)16)22-26-18-8-1-2-9-19(18)27(22)23/h1-13H,(H,24,25)
InChIKeyRDXUAMGWSPKDNF-UHFFFAOYSA-N
XLogP4.73
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 17-(pyridin-2-ylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(pyridin-2-ylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
The IUPAC name of 17-(pyridin-2-ylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one (CID 72708750) is 17-(pyridin-2-ylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one.
What is the SMILES notation for 17-(pyridin-2-ylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
The canonical SMILES for 17-(pyridin-2-ylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one is O=c1c2cccc3c(Nc4ccccn4)ccc(c32)c2nc3ccccc3n12.
What is the InChIKey of 17-(pyridin-2-ylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
The InChIKey is RDXUAMGWSPKDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4O/c28-23-16-7-5-6-14-17(25-20-10-3-4-13-24-20)12-11-15(21(14)16)22-26-18-8-1-2-9-19(18)27(22)23/h1-13H,(H,24,25).
What are the key properties of 17-(pyridin-2-ylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
17-(pyridin-2-ylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one has a molecular weight of 362.39 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(pyridin-2-ylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one is sourced from PubChem (CID 72708750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).