3-(5,17-dimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaen-9-yl)-1H-quinolin-2-one

C28H19N3O2 — CID 135638759

IUPAC3-(5,17-dimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaen-9-yl)-1H-quinolin-2-one
SMILESCc1cccc2c1ccc1c3occ(C)c3c3[nH]c(-c4cc5ccccc5[nH]c4=O)nc3c21
InChIInChI=1S/C28H19N3O2/c1-14-6-5-8-18-17(14)10-11-19-23(18)25-24(22-15(2)13-33-26(19)22)30-27(31-25)20-12-16-7-3-4-9-21(16)29-28(20)32/h3-13H,1-2H3,(H,29,32)(H,30,31)
InChIKeyXMNPWYNSTWDIDO-UHFFFAOYSA-N
MW429.48 g/mol
LogP6.74
Rot. Bonds1

About 3-(5,17-dimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaen-9-yl)-1H-quinolin-2-one

3-(5,17-dimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaen-9-yl)-1H-quinolin-2-one (PubChem CID 135638759) has the molecular formula C28H19N3O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-(5,17-dimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaen-9-yl)-1H-quinolin-2-one.

Molecular Properties

Compound Name3-(5,17-dimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaen-9-yl)-1H-quinolin-2-one
PubChem CID135638759
Molecular FormulaC28H19N3O2
Molecular Weight429.48 g/mol
Exact Mass429.15
IUPAC Name3-(5,17-dimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaen-9-yl)-1H-quinolin-2-one
SMILESCc1cccc2c1ccc1c3occ(C)c3c3[nH]c(-c4cc5ccccc5[nH]c4=O)nc3c21
InChIInChI=1S/C28H19N3O2/c1-14-6-5-8-18-17(14)10-11-19-23(18)25-24(22-15(2)13-33-26(19)22)30-27(31-25)20-12-16-7-3-4-9-21(16)29-28(20)32/h3-13H,1-2H3,(H,29,32)(H,30,31)
InChIKeyXMNPWYNSTWDIDO-UHFFFAOYSA-N
XLogP6.74
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5,17-dimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaen-9-yl)-1H-quinolin-2-one?
The IUPAC name of 3-(5,17-dimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaen-9-yl)-1H-quinolin-2-one (CID 135638759) is 3-(5,17-dimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaen-9-yl)-1H-quinolin-2-one.
What is the SMILES notation for 3-(5,17-dimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaen-9-yl)-1H-quinolin-2-one?
The canonical SMILES for 3-(5,17-dimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaen-9-yl)-1H-quinolin-2-one is Cc1cccc2c1ccc1c3occ(C)c3c3[nH]c(-c4cc5ccccc5[nH]c4=O)nc3c21.
What is the InChIKey of 3-(5,17-dimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaen-9-yl)-1H-quinolin-2-one?
The InChIKey is XMNPWYNSTWDIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O2/c1-14-6-5-8-18-17(14)10-11-19-23(18)25-24(22-15(2)13-33-26(19)22)30-27(31-25)20-12-16-7-3-4-9-21(16)29-28(20)32/h3-13H,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 3-(5,17-dimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaen-9-yl)-1H-quinolin-2-one?
3-(5,17-dimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaen-9-yl)-1H-quinolin-2-one has a molecular weight of 429.48 g/mol, XLogP of 6.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,17-dimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaen-9-yl)-1H-quinolin-2-one is sourced from PubChem (CID 135638759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).