14-cycloheptyl-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

C22H25N3O3 — CID 71709120

IUPAC14-cycloheptyl-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESCC(C)c1c2oc3cc(=O)ccc3c2[nH]c2c1c(=O)[nH]n2C1CCCCCC1
InChIInChI=1S/C22H25N3O3/c1-12(2)17-18-21(25(24-22(18)27)13-7-5-3-4-6-8-13)23-19-15-10-9-14(26)11-16(15)28-20(17)19/h9-13,23H,3-8H2,1-2H3,(H,24,27)
InChIKeyJYUCJRYPFBREFE-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.94
Rot. Bonds2

About 14-cycloheptyl-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

14-cycloheptyl-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (PubChem CID 71709120) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 14-cycloheptyl-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.

Molecular Properties

Compound Name14-cycloheptyl-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
PubChem CID71709120
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name14-cycloheptyl-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESCC(C)c1c2oc3cc(=O)ccc3c2[nH]c2c1c(=O)[nH]n2C1CCCCCC1
InChIInChI=1S/C22H25N3O3/c1-12(2)17-18-21(25(24-22(18)27)13-7-5-3-4-6-8-13)23-19-15-10-9-14(26)11-16(15)28-20(17)19/h9-13,23H,3-8H2,1-2H3,(H,24,27)
InChIKeyJYUCJRYPFBREFE-UHFFFAOYSA-N
XLogP4.94
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 14-cycloheptyl-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-cycloheptyl-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The IUPAC name of 14-cycloheptyl-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (CID 71709120) is 14-cycloheptyl-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.
What is the SMILES notation for 14-cycloheptyl-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The canonical SMILES for 14-cycloheptyl-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is CC(C)c1c2oc3cc(=O)ccc3c2[nH]c2c1c(=O)[nH]n2C1CCCCCC1.
What is the InChIKey of 14-cycloheptyl-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The InChIKey is JYUCJRYPFBREFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-12(2)17-18-21(25(24-22(18)27)13-7-5-3-4-6-8-13)23-19-15-10-9-14(26)11-16(15)28-20(17)19/h9-13,23H,3-8H2,1-2H3,(H,24,27).
What are the key properties of 14-cycloheptyl-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
14-cycloheptyl-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione has a molecular weight of 379.46 g/mol, XLogP of 4.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-cycloheptyl-10-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is sourced from PubChem (CID 71709120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).