12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C21H30N4O4 — CID 142974278

IUPAC12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESO=C1CNCCOc2ccccc2CCCNC(=O)C(CC2CC2)NC(=O)CN1
InChIInChI=1S/C21H30N4O4/c26-19-13-22-10-11-29-18-6-2-1-4-16(18)5-3-9-23-21(28)17(12-15-7-8-15)25-20(27)14-24-19/h1-2,4,6,15,17,22H,3,5,7-14H2,(H,23,28)(H,24,26)(H,25,27)
InChIKeyVTBOZLRARHJZMJ-UHFFFAOYSA-N
MW402.50 g/mol
LogP0.12
Rot. Bonds2

About 12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 142974278) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID142974278
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESO=C1CNCCOc2ccccc2CCCNC(=O)C(CC2CC2)NC(=O)CN1
InChIInChI=1S/C21H30N4O4/c26-19-13-22-10-11-29-18-6-2-1-4-16(18)5-3-9-23-21(28)17(12-15-7-8-15)25-20(27)14-24-19/h1-2,4,6,15,17,22H,3,5,7-14H2,(H,23,28)(H,24,26)(H,25,27)
InChIKeyVTBOZLRARHJZMJ-UHFFFAOYSA-N
XLogP0.12
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of 12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 142974278) is 12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for 12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for 12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is O=C1CNCCOc2ccccc2CCCNC(=O)C(CC2CC2)NC(=O)CN1.
What is the InChIKey of 12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is VTBOZLRARHJZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c26-19-13-22-10-11-29-18-6-2-1-4-16(18)5-3-9-23-21(28)17(12-15-7-8-15)25-20(27)14-24-19/h1-2,4,6,15,17,22H,3,5,7-14H2,(H,23,28)(H,24,26)(H,25,27).
What are the key properties of 12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 402.50 g/mol, XLogP of 0.12, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 142974278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).