8-(3-chlorophenyl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraene

C19H16ClNO2 — CID 44593017

IUPAC8-(3-chlorophenyl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraene
SMILESClc1cccc(C2C3=C(CCC3)Nc3cc4c(cc32)OCO4)c1
InChIInChI=1S/C19H16ClNO2/c20-12-4-1-3-11(7-12)19-13-5-2-6-15(13)21-16-9-18-17(8-14(16)19)22-10-23-18/h1,3-4,7-9,19,21H,2,5-6,10H2
InChIKeyGWBPIVXNDUUQGD-UHFFFAOYSA-N
MW325.80 g/mol
LogP5.06
Rot. Bonds1

About 8-(3-chlorophenyl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraene

8-(3-chlorophenyl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraene (PubChem CID 44593017) has the molecular formula C19H16ClNO2 and a molecular weight of 325.80 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraene.

Molecular Properties

Compound Name8-(3-chlorophenyl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraene
PubChem CID44593017
Molecular FormulaC19H16ClNO2
Molecular Weight325.80 g/mol
Exact Mass325.09
IUPAC Name8-(3-chlorophenyl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraene
SMILESClc1cccc(C2C3=C(CCC3)Nc3cc4c(cc32)OCO4)c1
InChIInChI=1S/C19H16ClNO2/c20-12-4-1-3-11(7-12)19-13-5-2-6-15(13)21-16-9-18-17(8-14(16)19)22-10-23-18/h1,3-4,7-9,19,21H,2,5-6,10H2
InChIKeyGWBPIVXNDUUQGD-UHFFFAOYSA-N
XLogP5.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.80
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorophenyl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraene?
The IUPAC name of 8-(3-chlorophenyl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraene (CID 44593017) is 8-(3-chlorophenyl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraene.
What is the SMILES notation for 8-(3-chlorophenyl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraene?
The canonical SMILES for 8-(3-chlorophenyl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraene is Clc1cccc(C2C3=C(CCC3)Nc3cc4c(cc32)OCO4)c1.
What is the InChIKey of 8-(3-chlorophenyl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraene?
The InChIKey is GWBPIVXNDUUQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO2/c20-12-4-1-3-11(7-12)19-13-5-2-6-15(13)21-16-9-18-17(8-14(16)19)22-10-23-18/h1,3-4,7-9,19,21H,2,5-6,10H2.
What are the key properties of 8-(3-chlorophenyl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraene?
8-(3-chlorophenyl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraene has a molecular weight of 325.80 g/mol, XLogP of 5.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorophenyl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraene is sourced from PubChem (CID 44593017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).