17-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-amine

C19H12ClN3 — CID 162670366

IUPAC17-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-amine
SMILESNc1nc2cc(Cl)ccc2c2cc3[nH]c4ccccc4c3cc12
InChIInChI=1S/C19H12ClN3/c20-10-5-6-12-13-9-18-14(11-3-1-2-4-16(11)22-18)8-15(13)19(21)23-17(12)7-10/h1-9,22H,(H2,21,23)
InChIKeyYXFIRPNXKCDSSG-UHFFFAOYSA-N
MW317.78 g/mol
LogP5.26
Rot. Bonds

About 17-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-amine

17-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-amine (PubChem CID 162670366) has the molecular formula C19H12ClN3 and a molecular weight of 317.78 g/mol. Its IUPAC name is 17-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-amine.

Molecular Properties

Compound Name17-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-amine
PubChem CID162670366
Molecular FormulaC19H12ClN3
Molecular Weight317.78 g/mol
Exact Mass317.07
IUPAC Name17-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-amine
SMILESNc1nc2cc(Cl)ccc2c2cc3[nH]c4ccccc4c3cc12
InChIInChI=1S/C19H12ClN3/c20-10-5-6-12-13-9-18-14(11-3-1-2-4-16(11)22-18)8-15(13)19(21)23-17(12)7-10/h1-9,22H,(H2,21,23)
InChIKeyYXFIRPNXKCDSSG-UHFFFAOYSA-N
XLogP5.26
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.78
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-amine?
The IUPAC name of 17-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-amine (CID 162670366) is 17-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-amine.
What is the SMILES notation for 17-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-amine?
The canonical SMILES for 17-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-amine is Nc1nc2cc(Cl)ccc2c2cc3[nH]c4ccccc4c3cc12.
What is the InChIKey of 17-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-amine?
The InChIKey is YXFIRPNXKCDSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3/c20-10-5-6-12-13-9-18-14(11-3-1-2-4-16(11)22-18)8-15(13)19(21)23-17(12)7-10/h1-9,22H,(H2,21,23).
What are the key properties of 17-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-amine?
17-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-amine has a molecular weight of 317.78 g/mol, XLogP of 5.26, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-amine is sourced from PubChem (CID 162670366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).