3-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]benzamide

C21H22N4O2 — CID 155032603

IUPAC3-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]benzamide
SMILESNC(=O)c1cccc(-c2nc3cc(NCC4CC4)cc4c3n2CCCO4)c1
InChIInChI=1S/C21H22N4O2/c22-20(26)14-3-1-4-15(9-14)21-24-17-10-16(23-12-13-5-6-13)11-18-19(17)25(21)7-2-8-27-18/h1,3-4,9-11,13,23H,2,5-8,12H2,(H2,22,26)
InChIKeyDBZUTWXNHDGOOH-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.41
Rot. Bonds5

About 3-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]benzamide

3-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]benzamide (PubChem CID 155032603) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]benzamide.

Molecular Properties

Compound Name3-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]benzamide
PubChem CID155032603
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]benzamide
SMILESNC(=O)c1cccc(-c2nc3cc(NCC4CC4)cc4c3n2CCCO4)c1
InChIInChI=1S/C21H22N4O2/c22-20(26)14-3-1-4-15(9-14)21-24-17-10-16(23-12-13-5-6-13)11-18-19(17)25(21)7-2-8-27-18/h1,3-4,9-11,13,23H,2,5-8,12H2,(H2,22,26)
InChIKeyDBZUTWXNHDGOOH-UHFFFAOYSA-N
XLogP3.41
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine
CID 145271913
5-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-3H-1,3-benzoxazol-2-one
CID 145271975
6-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-4H-1,4-benzoxazin-3-one
CID 145271889
N-(cyclopropylmethyl)-2-(5-methylsulfanyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine
CID 155032578
6-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-2-methylpyridazin-3-one
CID 145271926
2-(2-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine
CID 126700318
(2S)-2-cyclopropyl-2-[(2-pyridin-4-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide
CID 126701249
(2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
CID 126700785
(2R)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]propanamide
CID 126700663
(2S)-2-cyclopropyl-2-[(2-quinazolin-7-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide
CID 126700673
(2S)-2-cyclopropyl-2-[[2-(1-methyl-6-oxo-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
CID 126700497
(2S)-2-cyclopropyl-2-[[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
CID 126700671

Frequently Asked Questions

What is the IUPAC name of 3-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]benzamide?
The IUPAC name of 3-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]benzamide (CID 155032603) is 3-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]benzamide.
What is the SMILES notation for 3-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]benzamide?
The canonical SMILES for 3-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]benzamide is NC(=O)c1cccc(-c2nc3cc(NCC4CC4)cc4c3n2CCCO4)c1.
What is the InChIKey of 3-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]benzamide?
The InChIKey is DBZUTWXNHDGOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c22-20(26)14-3-1-4-15(9-14)21-24-17-10-16(23-12-13-5-6-13)11-18-19(17)25(21)7-2-8-27-18/h1,3-4,9-11,13,23H,2,5-8,12H2,(H2,22,26).
What are the key properties of 3-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]benzamide?
3-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]benzamide has a molecular weight of 362.43 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]benzamide is sourced from PubChem (CID 155032603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).