N-(5-tert-butyl-1,2-oxazol-3-yl)-11-oxa-5,13,15,18-tetrazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2(10),3,6,8,12,14,16(19)-heptaene-5-carboxamide

C22H20N6O3 — CID 71181985

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-11-oxa-5,13,15,18-tetrazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2(10),3,6,8,12,14,16(19)-heptaene-5-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)n2ccc3cc4c(cc32)C2NCc3ncnc(c32)O4)no1
InChIInChI=1S/C22H20N6O3/c1-22(2,3)16-8-17(27-31-16)26-21(29)28-5-4-11-6-15-12(7-14(11)28)19-18-13(9-23-19)24-10-25-20(18)30-15/h4-8,10,19,23H,9H2,1-3H3,(H,26,27,29)
InChIKeyNHXWSWCRCUAXOR-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.10
Rot. Bonds1

About N-(5-tert-butyl-1,2-oxazol-3-yl)-11-oxa-5,13,15,18-tetrazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2(10),3,6,8,12,14,16(19)-heptaene-5-carboxamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-11-oxa-5,13,15,18-tetrazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2(10),3,6,8,12,14,16(19)-heptaene-5-carboxamide (PubChem CID 71181985) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-11-oxa-5,13,15,18-tetrazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2(10),3,6,8,12,14,16(19)-heptaene-5-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-11-oxa-5,13,15,18-tetrazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2(10),3,6,8,12,14,16(19)-heptaene-5-carboxamide
PubChem CID71181985
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-11-oxa-5,13,15,18-tetrazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2(10),3,6,8,12,14,16(19)-heptaene-5-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)n2ccc3cc4c(cc32)C2NCc3ncnc(c32)O4)no1
InChIInChI=1S/C22H20N6O3/c1-22(2,3)16-8-17(27-31-16)26-21(29)28-5-4-11-6-15-12(7-14(11)28)19-18-13(9-23-19)24-10-25-20(18)30-15/h4-8,10,19,23H,9H2,1-3H3,(H,26,27,29)
InChIKeyNHXWSWCRCUAXOR-UHFFFAOYSA-N
XLogP4.10
TPSA107.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(5-tert-butyl-1,2-oxazol-3-yl)-11-oxa-5,13,15,18-tetrazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2(10),3,6,8,12,14,16(19)-heptaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-11-oxa-5,13,15,18-tetrazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2(10),3,6,8,12,14,16(19)-heptaene-5-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-11-oxa-5,13,15,18-tetrazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2(10),3,6,8,12,14,16(19)-heptaene-5-carboxamide (CID 71181985) is N-(5-tert-butyl-1,2-oxazol-3-yl)-11-oxa-5,13,15,18-tetrazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2(10),3,6,8,12,14,16(19)-heptaene-5-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-11-oxa-5,13,15,18-tetrazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2(10),3,6,8,12,14,16(19)-heptaene-5-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-11-oxa-5,13,15,18-tetrazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2(10),3,6,8,12,14,16(19)-heptaene-5-carboxamide is CC(C)(C)c1cc(NC(=O)n2ccc3cc4c(cc32)C2NCc3ncnc(c32)O4)no1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-11-oxa-5,13,15,18-tetrazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2(10),3,6,8,12,14,16(19)-heptaene-5-carboxamide?
The InChIKey is NHXWSWCRCUAXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-22(2,3)16-8-17(27-31-16)26-21(29)28-5-4-11-6-15-12(7-14(11)28)19-18-13(9-23-19)24-10-25-20(18)30-15/h4-8,10,19,23H,9H2,1-3H3,(H,26,27,29).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-11-oxa-5,13,15,18-tetrazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2(10),3,6,8,12,14,16(19)-heptaene-5-carboxamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-11-oxa-5,13,15,18-tetrazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2(10),3,6,8,12,14,16(19)-heptaene-5-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 4.10, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-11-oxa-5,13,15,18-tetrazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2(10),3,6,8,12,14,16(19)-heptaene-5-carboxamide is sourced from PubChem (CID 71181985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).