6-methyl-2-propan-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

C20H18N4O — CID 16724271

IUPAC6-methyl-2-propan-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1C3C(C)C
InChIInChI=1S/C20H18N4O/c1-11(2)16-17-14-7-5-4-6-13(14)8-9-15(17)25-20-18(16)19-22-12(3)23-24(19)10-21-20/h4-11,16H,1-3H3
InChIKeyVCCJMYJGBLBXIN-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.48
Rot. Bonds1

About 6-methyl-2-propan-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

6-methyl-2-propan-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (PubChem CID 16724271) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 6-methyl-2-propan-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

Molecular Properties

Compound Name6-methyl-2-propan-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
PubChem CID16724271
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name6-methyl-2-propan-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1C3C(C)C
InChIInChI=1S/C20H18N4O/c1-11(2)16-17-14-7-5-4-6-13(14)8-9-15(17)25-20-18(16)19-22-12(3)23-24(19)10-21-20/h4-11,16H,1-3H3
InChIKeyVCCJMYJGBLBXIN-UHFFFAOYSA-N
XLogP4.48
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-methyl-2-propan-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-propan-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The IUPAC name of 6-methyl-2-propan-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (CID 16724271) is 6-methyl-2-propan-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.
What is the SMILES notation for 6-methyl-2-propan-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The canonical SMILES for 6-methyl-2-propan-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is Cc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1C3C(C)C.
What is the InChIKey of 6-methyl-2-propan-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The InChIKey is VCCJMYJGBLBXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-11(2)16-17-14-7-5-4-6-13(14)8-9-15(17)25-20-18(16)19-22-12(3)23-24(19)10-21-20/h4-11,16H,1-3H3.
What are the key properties of 6-methyl-2-propan-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
6-methyl-2-propan-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene has a molecular weight of 330.39 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-propan-2-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 16724271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).