(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

C21H20ClN5O — CID 139357339

IUPAC(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cc3cc4cc(Cl)ccc4nc3n3ccnc23)CC1
InChIInChI=1S/C21H20ClN5O/c1-25-6-2-7-26(10-9-25)21(28)17-13-15-11-14-12-16(22)3-4-18(14)24-19(15)27-8-5-23-20(17)27/h3-5,8,11-13H,2,6-7,9-10H2,1H3
InChIKeyFZSGYJXFJVSSNV-UHFFFAOYSA-N
MW393.88 g/mol
LogP3.47
Rot. Bonds1

About (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 139357339) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID139357339
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cc3cc4cc(Cl)ccc4nc3n3ccnc23)CC1
InChIInChI=1S/C21H20ClN5O/c1-25-6-2-7-26(10-9-25)21(28)17-13-15-11-14-12-16(22)3-4-18(14)24-19(15)27-8-5-23-20(17)27/h3-5,8,11-13H,2,6-7,9-10H2,1H3
InChIKeyFZSGYJXFJVSSNV-UHFFFAOYSA-N
XLogP3.47
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 139357339) is (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2cc3cc4cc(Cl)ccc4nc3n3ccnc23)CC1.
What is the InChIKey of (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is FZSGYJXFJVSSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c1-25-6-2-7-26(10-9-25)21(28)17-13-15-11-14-12-16(22)3-4-18(14)24-19(15)27-8-5-23-20(17)27/h3-5,8,11-13H,2,6-7,9-10H2,1H3.
What are the key properties of (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 393.88 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 139357339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).